1-{[1-(6-{[(2-methylphenyl)methyl]amino}pyridine-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 741560
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCc2c(C)cccc2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)NCc1ccccc1C
• InChI: InChI=1S/C24H30N4O2/c1-18-5-2-3-6-20(18)15-25-22-9-8-21(16-26-22)24(30)27-13-10-19(11-14-27)17-28-12-4-7-23(28)29/h2-3,5-6,8-9,16,19H,4,7,10-15,17H2,1H3,(H,25,26)
• InChIKey: RINVKVVZXQGOBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(6-{[(2-methylphenyl)methyl]amino}pyridine-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[1-(6-{[(2-methylphenyl)methyl]amino}pyridine-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one
• 别名: 1-{[1-({6-[(2-methylbenzyl)amino]-3-pyridinyl}carbonyl)-4-piperidinyl]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.061768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1828861
• LogD (pH = 7.4): 2.2982938
• Log P: 2.3000002
• 摩尔折射率: 120.3696 cm^3
• 极化性: 44.766342 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -4.97
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6