N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]cyclobutanecarboxamide

• ChemBase编号: 679063
• 分子式: C30H40N4O2
• 平均质量: 488.6642
• 单一同位素质量: 488.31512654
• SMILES: c1(c(CN(C(=O)C2CCC2)CCC2=CCCCC2)cc2c(n1)ccc(c2)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)N1CCN(CC1)C(=O)C)CN(C(=O)C1CCC1)CCC1=CCCCC1
• InChI: InChI=1S/C30H40N4O2/c1-22-11-12-28-26(19-22)20-27(29(31-28)33-17-15-32(16-18-33)23(2)35)21-34(30(36)25-9-6-10-25)14-13-24-7-4-3-5-8-24/h7,11-12,19-20,25H,3-6,8-10,13-18,21H2,1-2H3
• InChIKey: LLSBDINFVUHSCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]cyclobutanecarboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]cyclobutanecarboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5343447
• LogD (pH = 7.4): 4.8818426
• Log P: 4.888812
• 摩尔折射率: 146.171 cm^3
• 极化性: 56.674015 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.86
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7