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

• ChemBase编号: 318576
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c(n(c2c1cc(CNC(=O)[C@@H]1C[C@H](C(=O)N3CCCC3)CNC1)cc2)C)C
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C21H29N5O2/c1-14-24-18-9-15(5-6-19(18)25(14)2)11-23-20(27)16-10-17(13-22-12-16)21(28)26-7-3-4-8-26/h5-6,9,16-17,22H,3-4,7-8,10-13H2,1-2H3,(H,23,27)/t16-,17+/m1/s1
• InChIKey: KHZARXLVAKQGJU-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.597538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.458858
• LogD (pH = 7.4): -1.3456836
• Log P: 0.23520415
• 摩尔折射率: 107.7432 cm^3
• 极化性: 42.74586 Å^3
• 极化表面积: 79.26 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: 0.54
• LOG S: -2.46
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4