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

• ChemBase编号: 355276
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)[C@@H]1C[C@@H](C(=O)N2CCCC2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H29N5O2/c1-25-18-7-3-2-6-17(18)24-19(25)8-9-23-20(27)15-12-16(14-22-13-15)21(28)26-10-4-5-11-26/h2-3,6-7,15-16,22H,4-5,8-14H2,1H3,(H,23,27)/t15-,16-/m1/s1
• InChIKey: MVEBDOHOTPJJRN-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.773516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7879562
• LogD (pH = 7.4): -1.1393845
• Log P: 0.4223186
• 摩尔折射率: 107.3289 cm^3
• 极化性: 42.82908 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.9
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5