N-[1-(1-cyclohexanecarbonylpiperidin-4-yl)-2-(2-methylphenyl)ethyl]-N-methylcyclobutanecarboxamide

• ChemBase编号: 496122
• 分子式: C27H40N2O2
• 平均质量: 424.6187
• 单一同位素质量: 424.30897853
• SMILES: N(C(=O)C1CCC1)(C(Cc1c(C)cccc1)C1CCN(C(=O)C2CCCCC2)CC1)C
• Canonical SMILES: CN(C(=O)C1CCC1)C(C1CCN(CC1)C(=O)C1CCCCC1)Cc1ccccc1C
• InChI: InChI=1S/C27H40N2O2/c1-20-9-6-7-12-24(20)19-25(28(2)26(30)22-13-8-14-22)21-15-17-29(18-16-21)27(31)23-10-4-3-5-11-23/h6-7,9,12,21-23,25H,3-5,8,10-11,13-19H2,1-2H3
• InChIKey: OFODXPTZZJRTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclohexanecarbonylpiperidin-4-yl)-2-(2-methylphenyl)ethyl]-N-methylcyclobutanecarboxamide
• IUPAC传统名: N-[1-(1-cyclohexanecarbonylpiperidin-4-yl)-2-(2-methylphenyl)ethyl]-N-methylcyclobutanecarboxamide
• 别名: N-[1-[1-(cyclohexylcarbonyl)-4-piperidinyl]-2-(2-methylphenyl)ethyl]-N-methylcyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.055553
• LogD (pH = 7.4): 5.055555
• Log P: 5.055555
• 摩尔折射率: 126.081 cm^3
• 极化性: 49.160908 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.83
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6