2-{4-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 558108
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)C2CCN(CC(=O)N)CC2)CCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H27N5O2/c1-23-16-6-3-2-5-15(16)22-19(23)17-7-4-10-25(17)20(27)14-8-11-24(12-9-14)13-18(21)26/h2-3,5-6,14,17H,4,7-13H2,1H3,(H2,21,26)
• InChIKey: HQOCQDCPFCKNIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[2-(1-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.842483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3105743
• LogD (pH = 7.4): 0.27472526
• Log P: 0.5000579
• 摩尔折射率: 102.9255 cm^3
• 极化性: 40.98596 Å^3
• 极化表面积: 84.46 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: 1
• Log P: 0.79
• LOG S: -2.57
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 4