2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 599007
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(C(=O)NC2CCNC2)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC1CNCC1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H29N3O4/c1-27-17-4-5-19(18(12-17)20(25)23-15-6-9-22-13-15)28-16-7-10-24(11-8-16)21(26)14-2-3-14/h4-5,12,14-16,22H,2-3,6-11,13H2,1H3,(H,23,25)
• InChIKey: SQIFELYCQGOLQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(pyrrolidin-3-yl)benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-5-methoxy-N-pyrrolidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.817475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8833303
• LogD (pH = 7.4): -2.4620068
• Log P: 0.34951478
• 摩尔折射率: 105.372 cm^3
• 极化性: 40.869774 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.62
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6