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

• ChemBase编号: 565881
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N2CCCNCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCNCCC1)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H31N5O2/c27-20-3-1-10-26(20)16-17-6-12-25(13-7-17)21(28)18-4-5-19(23-15-18)24-11-2-8-22-9-14-24/h4-5,15,17,22H,1-3,6-14,16H2
• InChIKey: YTQUZGRYCHPYTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.962631
• LogD (pH = 7.4): -1.9196213
• Log P: 0.22140276
• 摩尔折射率: 110.5714 cm^3
• 极化性: 41.58504 Å^3
• 极化表面积: 68.78 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: -0.35
• LOG S: -3.02
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4