3-[({5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}amino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 457043
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C1(=O)C(O)(CNCc2cc3c(nc2)CCC3)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C24H31N3O2/c28-23-24(29,18-25-16-20-15-21-10-4-11-22(21)26-17-20)12-6-14-27(23)13-5-9-19-7-2-1-3-8-19/h1-3,7-8,15,17,25,29H,4-6,9-14,16,18H2
• InChIKey: WPUFAWHJPYSWEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}amino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-[({5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}amino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-{[(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4517145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.030545548
• LogD (pH = 7.4): 1.7472167
• Log P: 2.7752292
• 摩尔折射率: 114.8186 cm^3
• 极化性: 44.706295 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.23
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8