N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)piperidin-1-yl]-7-methoxyquinolin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 447819
• 分子式: C30H32FN3O3S
• 平均质量: 533.6567832
• 单一同位素质量: 533.21484112
• SMILES: c1(c(CN(C(=O)c2sccc2)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc(OC)ccc2cc1CN(C(=O)c1cccs1)CCc1ccc(cc1)F
• InChI: InChI=1S/C30H32FN3O3S/c1-37-26-11-8-23-16-24(29(32-27(23)17-26)33-13-2-4-22(18-33)20-35)19-34(30(36)28-5-3-15-38-28)14-12-21-6-9-25(31)10-7-21/h3,5-11,15-17,22,35H,2,4,12-14,18-20H2,1H3
• InChIKey: HDGJEORPSZIQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)piperidin-1-yl]-7-methoxyquinolin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)piperidin-1-yl]-7-methoxyquinolin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)-1-piperidinyl]-7-methoxy-3-quinolinyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.080184
• LogD (pH = 7.4): 5.5748124
• Log P: 5.587131
• 摩尔折射率: 149.5864 cm^3
• 极化性: 57.390514 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.82
• LOG S: -6.95
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 8