2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4-ethylphenyl)methyl]-5-methoxy-N-methylbenzamide

• ChemBase编号: 389873
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: c1(C(=O)N(Cc2ccc(cc2)CC)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C27H34N2O4/c1-4-19-5-7-20(8-6-19)18-28(2)27(31)24-17-23(32-3)11-12-25(24)33-22-13-15-29(16-14-22)26(30)21-9-10-21/h5-8,11-12,17,21-22H,4,9-10,13-16,18H2,1-3H3
• InChIKey: VWNSQIHHOUWVRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4-ethylphenyl)methyl]-5-methoxy-N-methylbenzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4-ethylphenyl)methyl]-5-methoxy-N-methylbenzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(4-ethylbenzyl)-5-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6718552
• LogD (pH = 7.4): 3.6718554
• Log P: 3.6718557
• 摩尔折射率: 129.2325 cm^3
• 极化性: 49.559696 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: 3.08
• LOG S: -4.67
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6