N-[(3R,4R)-3-hydroxy-1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 591530
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)C(c2ccccc2)(C)C)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C21H25N3O3/c1-21(2,15-8-4-3-5-9-15)20(27)24-13-11-16(18(25)14-24)23-19(26)17-10-6-7-12-22-17/h3-10,12,16,18,25H,11,13-14H2,1-2H3,(H,23,26)/t16-,18-/m1/s1
• InChIKey: BUYLIYAPPIABNB-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.064181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7124691
• LogD (pH = 7.4): 1.7124859
• Log P: 1.7124863
• 摩尔折射率: 102.121 cm^3
• 极化性: 39.538307 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: 1.09
• LOG S: -2.81
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4