N-[1-(4-chlorophenyl)ethyl]-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 759302
• 分子式: C24H27ClN2O3
• 平均质量: 426.93578
• 单一同位素质量: 426.17102041
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC(c2ccc(cc2)Cl)C)cc1)C1CC1
• Canonical SMILES: Clc1ccc(cc1)C(NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C24H27ClN2O3/c1-16(17-4-8-20(25)9-5-17)26-23(28)18-6-10-21(11-7-18)30-22-12-14-27(15-13-22)24(29)19-2-3-19/h4-11,16,19,22H,2-3,12-15H2,1H3,(H,26,28)
• InChIKey: SLJOQLZILPXZQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.126288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.66848
• LogD (pH = 7.4): 3.6684804
• Log P: 3.6684804
• 摩尔折射率: 117.454 cm^3
• 极化性: 45.30469 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.25
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6