2-propyl-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 342870
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3cc(ncc3)CCC)CC2)CCC1)N1CCCC1
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H36N4O2/c1-2-6-21-17-19(8-11-25-21)23(29)27-15-9-22(10-16-27)28-14-5-7-20(18-28)24(30)26-12-3-4-13-26/h8,11,17,20,22H,2-7,9-10,12-16,18H2,1H3
• InChIKey: OPRXKKKBYPWETD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-propyl-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine
• 别名: 1'-(2-propylisonicotinoyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7503444
• LogD (pH = 7.4): -0.42309868
• Log P: 1.6320717
• 摩尔折射率: 119.4279 cm^3
• 极化性: 45.883057 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.78
• LOG S: -3.73
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5