N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 321696
• 分子式: C29H34FN3O2
• 平均质量: 475.5975632
• 单一同位素质量: 475.26350556
• SMILES: c1(c(CN(C(=O)C2CCC2)CCc2ccc(F)cc2)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2c(C)cccc2cc1CN(C(=O)C1CCC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C29H34FN3O2/c1-20-5-2-8-23-17-24(28(31-27(20)23)32-15-4-9-26(34)19-32)18-33(29(35)22-6-3-7-22)16-14-21-10-12-25(30)13-11-21/h2,5,8,10-13,17,22,26,34H,3-4,6-7,9,14-16,18-19H2,1H3
• InChIKey: XTEZJANQFMYXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}cyclobutanecarboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.378446
• LogD (pH = 7.4): 5.665487
• Log P: 5.670778
• 摩尔折射率: 137.6642 cm^3
• 极化性: 53.391678 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.36
• LOG S: -7.07
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7