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

• ChemBase编号: 480745
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O)C1CCCCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C1CCCCC1
• InChI: InChI=1S/C17H25N3O2/c21-16-12-20(14-4-2-1-3-5-14)11-8-15(16)19-17(22)13-6-9-18-10-7-13/h6-7,9-10,14-16,21H,1-5,8,11-12H2,(H,19,22)/t15-,16-/m1/s1
• InChIKey: MHLPFUMENOZCIZ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9243355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3575804
• LogD (pH = 7.4): -0.91709805
• Log P: 0.9656717
• 摩尔折射率: 85.4386 cm^3
• 极化性: 33.210453 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.1
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3