5-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 508379
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CN2CCCC2)CC1)C1NC(=O)CC1
• Canonical SMILES: O=C1CCC(N1)C(=O)N1CCC(CC1)(CN1CCCC1)c1ccc(cn1)C
• InChI: InChI=1S/C21H30N4O2/c1-16-4-6-18(22-14-16)21(15-24-10-2-3-11-24)8-12-25(13-9-21)20(27)17-5-7-19(26)23-17/h4,6,14,17H,2-3,5,7-13,15H2,1H3,(H,23,26)
• InChIKey: MCEANQBVWORJBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 5-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 5-{[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.300919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4519534
• LogD (pH = 7.4): -0.9594271
• Log P: 0.8373483
• 摩尔折射率: 104.5189 cm^3
• 极化性: 40.57617 Å^3
• 极化表面积: 65.54 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: -0.36
• LOG S: -2.9
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4