2-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 559744
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(Cc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nc2CCCc2cc1C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c23-20(27)18-12-17-8-4-9-19(17)24-21(18)25-11-5-10-22(14-25,15-26)13-16-6-2-1-3-7-16/h1-3,6-7,12,26H,4-5,8-11,13-15H2,(H2,23,27)
• InChIKey: SCVDHPLIJAELPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.019361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4716392
• LogD (pH = 7.4): 3.0642211
• Log P: 3.0812578
• 摩尔折射率: 107.6614 cm^3
• 极化性: 40.342342 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.36
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5