N-[(3R,4R)-1-{2-[(dimethylcarbamoyl)amino]acetyl}-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 735577
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: N1(C(=O)CNC(=O)N(C)C)C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C16H23N5O4/c1-20(2)16(25)18-9-14(23)21-7-5-12(13(22)10-21)19-15(24)11-4-3-6-17-8-11/h3-4,6,8,12-13,22H,5,7,9-10H2,1-2H3,(H,18,25)(H,19,24)/t12-,13-/m1/s1
• InChIKey: DAQGSEDYCIBUOK-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-{2-[(dimethylcarbamoyl)amino]acetyl}-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-{2-[(dimethylcarbamoyl)amino]acetyl}-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• 别名: N-((3R*,4R*)-1-{N-[(dimethylamino)carbonyl]glycyl}-3-hydroxypiperidin-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.656659
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.603257
• LogD (pH = 7.4): -2.5982456
• Log P: -2.598181
• 摩尔折射率: 89.9692 cm^3
• 极化性: 34.24298 Å^3
• 极化表面积: 114.87 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: 5
• 质子供体: 3
• Log P: -1.38
• LOG S: -1.88
• 极化表面积: 114.87 Å^2
• 可自由旋转的化学键: 4