3-(2-methyl-5-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine

• ChemBase编号: 501878
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(n(c(cc1)C)c1cnccc1)CN1CC(C(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)Cc1ccc(n1c1cccnc1)C
• InChI: InChI=1S/C21H28N4O/c1-17-8-9-20(25(17)19-7-4-10-22-14-19)16-23-11-5-6-18(15-23)21(26)24-12-2-3-13-24/h4,7-10,14,18H,2-3,5-6,11-13,15-16H2,1H3
• InChIKey: CJWNPNKSQOIEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-5-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine
• IUPAC传统名: 3-(2-methyl-5-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyrrol-1-yl)pyridine
• 别名: 3-(2-methyl-5-{[3-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine

理论计算性质

JChem

• 摩尔折射率: 114.6079 cm^3
• 极化性: 40.72038 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1420884
• LogD (pH = 7.4): 0.64957154
• Log P: 2.0532763

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.58