N-cyclopropyl-2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 707089
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C24H25N3O2/c28-22-15-27(23-14-19(9-11-25-23)24(29)26-20-7-8-20)12-10-21(22)18-6-5-16-3-1-2-4-17(16)13-18/h1-6,9,11,13-14,20-22,28H,7-8,10,12,15H2,(H,26,29)/t21-,22+/m0/s1
• InChIKey: KSBCYDMMNRVZHJ-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.127687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2042437
• LogD (pH = 7.4): 3.2608957
• Log P: 3.2616718
• 摩尔折射率: 114.3498 cm^3
• 极化性: 44.326023 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.56
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4