1-(2-methylpropyl)-4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 555107
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(C(=O)N2CCC(CC2)OCc2cnccc2)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C20H29N3O3/c1-15(2)12-23-13-17(10-19(23)24)20(25)22-8-5-18(6-9-22)26-14-16-4-3-7-21-11-16/h3-4,7,11,15,17-18H,5-6,8-10,12-14H2,1-2H3
• InChIKey: LXRRQMPETJGVIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-(2-methylpropyl)-4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-isobutyl-4-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31526878
• LogD (pH = 7.4): 0.37459284
• Log P: 0.37541822
• 摩尔折射率: 99.5315 cm^3
• 极化性: 38.710617 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.05
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6