(3R,5R)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 347465
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCCC2)CNC1)C
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C20H27N5O2/c1-13-23-17-5-4-14(8-18(17)24-13)10-22-19(26)15-9-16(12-21-11-15)20(27)25-6-2-3-7-25/h4-5,8,15-16,21H,2-3,6-7,9-12H2,1H3,(H,22,26)(H,23,24)/t15-,16-/m1/s1
• InChIKey: KRIZLXWZVWACNZ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.610311
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.802205
• LogD (pH = 7.4): -1.5799779
• Log P: 0.011528074
• 摩尔折射率: 102.8465 cm^3
• 极化性: 40.98469 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 0.13
• LOG S: -3.31
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4