N-(1-{1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl}-2-(2-methylphenyl)ethyl)-N-methylcyclobutanecarboxamide

• ChemBase编号: 461389
• 分子式: C30H37FN2O3
• 平均质量: 492.6247832
• 单一同位素质量: 492.27882127
• SMILES: N(C(=O)C1CCC1)(C(Cc1c(C)cccc1)C1CCN(C(=O)CCC(=O)c2ccc(cc2)F)CC1)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCC(CC1)C(N(C(=O)C1CCC1)C)Cc1ccccc1C
• InChI: InChI=1S/C30H37FN2O3/c1-21-6-3-4-7-25(21)20-27(32(2)30(36)24-8-5-9-24)22-16-18-33(19-17-22)29(35)15-14-28(34)23-10-12-26(31)13-11-23/h3-4,6-7,10-13,22,24,27H,5,8-9,14-20H2,1-2H3
• InChIKey: RCDHKDGYHBBXBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl}-2-(2-methylphenyl)ethyl)-N-methylcyclobutanecarboxamide
• IUPAC传统名: N-(1-{1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl}-2-(2-methylphenyl)ethyl)-N-methylcyclobutanecarboxamide
• 别名: N-[1-{1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-piperidinyl}-2-(2-methylphenyl)ethyl]-N-methylcyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.017594
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6638556
• LogD (pH = 7.4): 4.6638565
• Log P: 4.6638565
• 摩尔折射率: 139.8056 cm^3
• 极化性: 53.656994 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.03
• LOG S: -5.17
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 9