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

• ChemBase编号: 774829
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N2CCCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOCCC1)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H30N4O3/c26-20-3-1-8-25(20)16-17-6-10-24(11-7-17)21(27)18-4-5-19(22-15-18)23-9-2-13-28-14-12-23/h4-5,15,17H,1-3,6-14,16H2
• InChIKey: GFUCRQOQURXHDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(1,4-oxazepan-4-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(1,4-oxazepan-4-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(1,4-oxazepan-4-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: 0
• LogD (pH = 5.5): 0.45559362
• LogD (pH = 7.4): 0.53766906
• Log P: 0.5388307
• 摩尔折射率: 108.8905 cm^3
• 极化性: 40.768124 Å^3
• 极化表面积: 65.98 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: 0
• Log P: -0.24
• LOG S: -3.12
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4