1-({1-[6-(2,5-dihydro-1H-pyrrol-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 577696
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N2CC=CC2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)N1CC=CC1
• InChI: InChI=1S/C20H26N4O2/c25-19-4-3-11-24(19)15-16-7-12-23(13-8-16)20(26)17-5-6-18(21-14-17)22-9-1-2-10-22/h1-2,5-6,14,16H,3-4,7-13,15H2
• InChIKey: CJNFGVFOEFHXPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(2,5-dihydro-1H-pyrrol-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(2,5-dihydropyrrol-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(2,5-dihydro-1H-pyrrol-1-yl)pyridin-3-yl]carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9795792
• LogD (pH = 7.4): 1.0520492
• Log P: 1.0530621
• 摩尔折射率: 103.3002 cm^3
• 极化性: 37.973946 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.27
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4