N-{2-[(3S,4S)-4-{[(dimethylcarbamoyl)amino]methyl}-3-hydroxypiperidin-1-yl]-2-oxoethyl}benzamide

• ChemBase编号: 726604
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)CNC(=O)c2ccccc2)C[C@H]([C@H](CNC(=O)N(C)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)N(C)C)C(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C18H26N4O4/c1-21(2)18(26)20-10-14-8-9-22(12-15(14)23)16(24)11-19-17(25)13-6-4-3-5-7-13/h3-7,14-15,23H,8-12H2,1-2H3,(H,19,25)(H,20,26)/t14-,15+/m0/s1
• InChIKey: SGSDLSUWCVSKNR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3S,4S)-4-{[(dimethylcarbamoyl)amino]methyl}-3-hydroxypiperidin-1-yl]-2-oxoethyl}benzamide
• IUPAC传统名: N-{2-[(3S,4S)-4-{[(dimethylcarbamoyl)amino]methyl}-3-hydroxypiperidin-1-yl]-2-oxoethyl}benzamide
• 别名: N-{2-[(3S*,4S*)-4-({[(dimethylamino)carbonyl]amino}methyl)-3-hydroxypiperidin-1-yl]-2-oxoethyl}benzamide (non-preferred name)

理论计算性质

Provided by Chembridge

• LOG S: -2.79
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: -0.42

JChem

• 摩尔折射率: 97.1097 cm^3
• 极化性: 36.925148 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.302574
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2629603
• LogD (pH = 7.4): -1.2629602
• Log P: -1.2629601