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

• ChemBase编号: 493323
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: C(=O)(c1ncccc1OC)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: COc1cccnc1C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H32N4O3/c1-29-19-7-4-10-23-20(19)22(28)25-14-8-18(9-15-25)26-13-5-6-17(16-26)21(27)24-11-2-3-12-24/h4,7,10,17-18H,2-3,5-6,8-9,11-16H2,1H3
• InChIKey: GFSWOPWEYLMPPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7742047
• LogD (pH = 7.4): -1.4153899
• Log P: 0.5837761
• 摩尔折射率: 111.6997 cm^3
• 极化性: 42.97685 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.26
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4