(3S,5R)-5-(cyclopropylcarbamoyl)-1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 474464
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc2c(n1CC)cccc2)CN1C[C@H](C(=O)NC2CC2)C[C@H](C(=O)O)C1
• Canonical SMILES: CCn1c(CN2C[C@H](C[C@H](C2)C(=O)NC2CC2)C(=O)O)nc2c1cccc2
• InChI: InChI=1S/C20H26N4O3/c1-2-24-17-6-4-3-5-16(17)22-18(24)12-23-10-13(9-14(11-23)20(26)27)19(25)21-15-7-8-15/h3-6,13-15H,2,7-12H2,1H3,(H,21,25)(H,26,27)/t13-,14+/m1/s1
• InChIKey: HYQZNNOCYDTNNW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-[(cyclopropylamino)carbonyl]-1-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-3-piperidinecarboxylic acid

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.07
• LOG S: -3.67
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.365725
• LogD (pH = 7.4): -1.4324512
• Log P: -1.3648411
• 摩尔折射率: 100.7274 cm^3
• 极化性: 40.290207 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.598271
• 质子受体: 5
• 质子供体: 2