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

• ChemBase编号: 313827
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(Cc2ccc(cc2)CC)C)cc1)C1CC1
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C26H32N2O3/c1-3-19-4-6-20(7-5-19)18-27(2)25(29)21-10-12-23(13-11-21)31-24-14-16-28(17-15-24)26(30)22-8-9-22/h4-7,10-13,22,24H,3,8-9,14-18H2,1-2H3
• InChIKey: GOOBULPZRRHREQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8295264
• LogD (pH = 7.4): 3.829527
• Log P: 3.829527
• 摩尔折射率: 122.7693 cm^3
• 极化性: 47.03944 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -5.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6