3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2,2-dimethyloxan-4-yl)benzamide

• ChemBase编号: 835265
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NC3CC(OCC3)(C)C)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NC1CCOC(C1)(C)C)C1CC1
• InChI: InChI=1S/C23H32N2O4/c1-23(2)15-18(10-13-28-23)24-21(26)17-4-3-5-20(14-17)29-19-8-11-25(12-9-19)22(27)16-6-7-16/h3-5,14,16,18-19H,6-13,15H2,1-2H3,(H,24,26)
• InChIKey: JMSLDQLKGBUJBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2,2-dimethyloxan-4-yl)benzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2,2-dimethyloxan-4-yl)benzamide
• 别名: 3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.693562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5817249
• LogD (pH = 7.4): 1.5817254
• Log P: 1.5817254
• 摩尔折射率: 111.1503 cm^3
• 极化性: 43.02904 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -5.08
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5