4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-(2-phenoxyethyl)benzamide

• ChemBase编号: 720827
• 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(CCOc2ccccc2)C)cc1)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)CCOc1ccccc1
• InChI: InChI=1S/C25H30N2O4/c1-26(17-18-30-21-5-3-2-4-6-21)24(28)19-9-11-22(12-10-19)31-23-13-15-27(16-14-23)25(29)20-7-8-20/h2-6,9-12,20,23H,7-8,13-18H2,1H3
• InChIKey: WLCQJDLZVOUMJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.791113
• LogD (pH = 7.4): 2.7911134
• Log P: 2.7911134
• 摩尔折射率: 119.0667 cm^3
• 极化性: 45.958645 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -4.64
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8