4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2-hydroxy-2-phenylethyl)-N-methylbenzamide

• ChemBase编号: 694383
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(CC(c2ccccc2)O)C)cc1)C1CC1
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C25H30N2O4/c1-26(17-23(28)18-5-3-2-4-6-18)24(29)19-9-11-21(12-10-19)31-22-13-15-27(16-14-22)25(30)20-7-8-20/h2-6,9-12,20,22-23,28H,7-8,13-17H2,1H3
• InChIKey: GGUFCWHQHHFWEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2-hydroxy-2-phenylethyl)-N-methylbenzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2-hydroxy-2-phenylethyl)-N-methylbenzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(2-hydroxy-2-phenylethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.09256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2412014
• LogD (pH = 7.4): 2.2412016
• Log P: 2.2412019
• 摩尔折射率: 119.0896 cm^3
• 极化性: 45.896385 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -4.77
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7