N-[(3R,4R)-1-(2-cyclopentylacetyl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 583977
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)CC2CCCC2)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)CC1CCCC1
• InChI: InChI=1S/C18H25N3O3/c22-16-12-21(17(23)11-13-3-1-2-4-13)10-7-15(16)20-18(24)14-5-8-19-9-6-14/h5-6,8-9,13,15-16,22H,1-4,7,10-12H2,(H,20,24)/t15-,16-/m1/s1
• InChIKey: IOTFZLXLFSKDOH-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(2-cyclopentylacetyl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(2-cyclopentylacetyl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• 别名: N-[(3R*,4R*)-1-(cyclopentylacetyl)-3-hydroxypiperidin-4-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.914693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24774536
• LogD (pH = 7.4): 0.25079143
• Log P: 0.25083056
• 摩尔折射率: 89.8719 cm^3
• 极化性: 34.759327 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.07
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4