2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 490343
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C24H25N3O2/c25-23(29)20-13-18-6-3-7-21(18)26-24(20)27-11-10-19(22(28)14-27)17-9-8-15-4-1-2-5-16(15)12-17/h1-2,4-5,8-9,12-13,19,22,28H,3,6-7,10-11,14H2,(H2,25,29)/t19-,22+/m0/s1
• InChIKey: QLHFRRMPBVGJTB-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.908682
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8586185
• LogD (pH = 7.4): 3.4377332
• Log P: 3.4540327
• 摩尔折射率: 114.6993 cm^3
• 极化性: 44.16894 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.85
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3