2-[1-(2-methoxypyridine-3-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]-5-methylpyridine

• ChemBase编号: 857894
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC(c2ncc(cc2)C)(CN2CCCC2)CC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)(CN1CCCC1)c1ccc(cn1)C
• InChI: InChI=1S/C23H30N4O2/c1-18-7-8-20(25-16-18)23(17-26-12-3-4-13-26)9-14-27(15-10-23)22(28)19-6-5-11-24-21(19)29-2/h5-8,11,16H,3-4,9-10,12-15,17H2,1-2H3
• InChIKey: VTQKREGHLZXYEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxypyridine-3-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]-5-methylpyridine
• IUPAC传统名: 2-[1-(2-methoxypyridine-3-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]-5-methylpyridine
• 别名: 2-methoxy-3-{[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.71250594
• LogD (pH = 7.4): 0.78001225
• Log P: 2.5769606
• 摩尔折射率: 114.3651 cm^3
• 极化性: 43.730003 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.99
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5