3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase ID: 618104
• Molecular Formular: C29H41N5O2S
• Molecular Mass: 523.73314
• Monoisotopic Mass: 523.29809658
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cnccc2)CCC(=O)N2CCSCC2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCSCC1)Cc1cccnc1
• InChI: InChI=1S/C29H41N5O2S/c1-36-28-7-3-2-6-27(28)33-15-13-32(14-16-33)26-10-12-31(22-24-5-4-11-30-21-24)23-25(26)8-9-29(35)34-17-19-37-20-18-34/h2-7,11,21,25-26H,8-10,12-20,22-23H2,1H3/t25-,26+/m0/s1
• InChIKey: PPIRDMNRGXQPPF-IZZNHLLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]-1-(thiomorpholin-4-yl)propan-1-one
• Synonyms: 4-{3-[(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(3-pyridinylmethyl)-3-piperidinyl]propanoyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.7312129
• LogD (pH = 7.4): 0.84699047
• Log P: 2.3541322
• Molar Refractivity: 153.1662 cm^3
• Polarizability: 59.12769 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.38
• LOG S: -2.79
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7