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

• ChemBase编号: 556763
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CCCc2ccccc2)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c25-19-15-24(20(26)8-4-7-16-5-2-1-3-6-16)14-11-18(19)23-21(27)17-9-12-22-13-10-17/h1-3,5-6,9-10,12-13,18-19,25H,4,7-8,11,14-15H2,(H,23,27)/t18-,19-/m1/s1
• InChIKey: QGALHLOFALJKRY-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(4-phenylbutanoyl)piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(4-phenylbutanoyl)piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(4-phenylbutanoyl)piperidin-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): 1.113688
• LogD (pH = 7.4): 1.1167336
• Log P: 1.1167727
• 摩尔折射率: 102.6195 cm^3
• 极化性: 39.53488 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.84
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6