3-[(3R,4S)-1-[(4-methoxy-2-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 390910
• Molecular Formular: C22H37N3O2
• Molecular Mass: 375.54808
• Monoisotopic Mass: 375.28857744
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(cc(cc3)OC)C)CC2)CCCO)CCN(CC1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1ccc(cc1C)OC
• InChI: InChI=1S/C22H37N3O2/c1-18-15-21(27-3)7-6-19(18)16-24-9-8-22(20(17-24)5-4-14-26)25-12-10-23(2)11-13-25/h6-7,15,20,22,26H,4-5,8-14,16-17H2,1-3H3/t20-,22+/m1/s1
• InChIKey: IHUKKNCIURHSQW-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[(4-methoxy-2-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-[(4-methoxy-2-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(4-methoxy-2-methylbenzyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6330984
• LogD (pH = 7.4): -0.6646065
• Log P: 2.0761006
• Molar Refractivity: 113.1534 cm^3
• Polarizability: 44.144485 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -2.07
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7