N-methyl-N-[2-(2-methylphenyl)-1-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}ethyl]cyclobutanecarboxamide

• ChemBase编号: 676501
• 分子式: C30H40N2O2
• 平均质量: 460.6508
• 单一同位素质量: 460.30897853
• SMILES: N(C(=O)C1CCC1)(C(Cc1c(C)cccc1)C1CCN(C(=O)CCc2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CCC(CC1)C(N(C(=O)C1CCC1)C)Cc1ccccc1C
• InChI: InChI=1S/C30H40N2O2/c1-22-11-13-24(14-12-22)15-16-29(33)32-19-17-25(18-20-32)28(21-27-8-5-4-7-23(27)2)31(3)30(34)26-9-6-10-26/h4-5,7-8,11-14,25-26,28H,6,9-10,15-21H2,1-3H3
• InChIKey: JVMBWPNAZWRLNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methylphenyl)-1-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}ethyl]cyclobutanecarboxamide
• IUPAC传统名: N-methyl-N-[2-(2-methylphenyl)-1-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}ethyl]cyclobutanecarboxamide
• 别名: N-methyl-N-(2-(2-methylphenyl)-1-{1-[3-(4-methylphenyl)propanoyl]-4-piperidinyl}ethyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.7343817
• LogD (pH = 7.4): 5.7343826
• Log P: 5.7343826
• 摩尔折射率: 139.2429 cm^3
• 极化性: 53.897778 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.31
• LOG S: -6.14
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8