N-[(3R,4R)-3-hydroxy-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 349568
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)C2(CCN(CC2)C)O)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C18H26N4O4/c1-21-10-5-18(26,6-11-21)17(25)22-9-4-14(15(23)12-22)20-16(24)13-2-7-19-8-3-13/h2-3,7-8,14-15,23,26H,4-6,9-12H2,1H3,(H,20,24)/t14-,15-/m1/s1
• InChIKey: WHJBIMULXWMYSP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(4-hydroxy-1-methylpiperidin-4-yl)carbonyl]piperidin-4-yl}isonicotinamide

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: -2.02
• LOG S: -1.43
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6

JChem

• LogD (pH = 5.5): -4.856373
• LogD (pH = 7.4): -3.0799894
• Log P: -2.1689992
• 摩尔折射率: 95.8887 cm^3
• 极化性: 36.941875 Å^3
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.699765
• 质子受体: 6
• 质子供体: 3