1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase ID: 393503
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: N1(C(=O)CCc2ccncc2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C24H32N4O2/c1-30-23-7-3-2-6-22(23)27-17-15-26(16-18-27)21-5-4-14-28(19-21)24(29)9-8-20-10-12-25-13-11-20/h2-3,6-7,10-13,21H,4-5,8-9,14-19H2,1H3
• InChIKey: MXNVNKOXPPDQFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• Synonyms: 1-(2-methoxyphenyl)-4-{1-[3-(4-pyridinyl)propanoyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4944008
• LogD (pH = 7.4): 2.220585
• Log P: 2.5430775
• Molar Refractivity: 119.6674 cm^3
• Polarizability: 46.05902 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -2.95
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 5