4-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]-N-(2-phenylethyl)benzamide

• ChemBase编号: 539695
• 分子式: C27H34N2O3
• 平均质量: 434.57046
• 单一同位素质量: 434.25694296
• SMILES: N1(C(=O)C2CCCCC2)CCC(CC1)Oc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CCCCC1)NCCc1ccccc1
• InChI: InChI=1S/C27H34N2O3/c30-26(28-18-15-21-7-3-1-4-8-21)22-11-13-24(14-12-22)32-25-16-19-29(20-17-25)27(31)23-9-5-2-6-10-23/h1,3-4,7-8,11-14,23,25H,2,5-6,9-10,15-20H2,(H,28,30)
• InChIKey: CSGHYNYRXYIWJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]-N-(2-phenylethyl)benzamide
• IUPAC传统名: 4-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]-N-(2-phenylethyl)benzamide
• 别名: 4-{[1-(cyclohexylcarbonyl)-4-piperidinyl]oxy}-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 4.2702265
• LogD (pH = 7.4): 4.270228
• Log P: 4.270228
• 摩尔折射率: 126.7884 cm^3
• 极化性: 48.962975 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.059774
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 3.85
• LOG S: -6.61
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3