N-[3-(4-{[1-(4-chlorophenyl)ethyl]amino}piperidin-1-yl)phenyl]pyridine-4-carboxamide

• ChemBase编号: 778876
• 分子式: C25H27ClN4O
• 平均质量: 434.96108
• 单一同位素质量: 434.18733918
• SMILES: N1(c2cc(NC(=O)c3ccncc3)ccc2)CCC(NC(c2ccc(cc2)Cl)C)CC1
• Canonical SMILES: Clc1ccc(cc1)C(NC1CCN(CC1)c1cccc(c1)NC(=O)c1ccncc1)C
• InChI: InChI=1S/C25H27ClN4O/c1-18(19-5-7-21(26)8-6-19)28-22-11-15-30(16-12-22)24-4-2-3-23(17-24)29-25(31)20-9-13-27-14-10-20/h2-10,13-14,17-18,22,28H,11-12,15-16H2,1H3,(H,29,31)
• InChIKey: YMKUHGQVCWTRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[1-(4-chlorophenyl)ethyl]amino}piperidin-1-yl)phenyl]pyridine-4-carboxamide
• IUPAC传统名: N-[3-(4-{[1-(4-chlorophenyl)ethyl]amino}piperidin-1-yl)phenyl]pyridine-4-carboxamide
• 别名: N-[3-(4-{[1-(4-chlorophenyl)ethyl]amino}-1-piperidinyl)phenyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.917861
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1453879
• LogD (pH = 7.4): 2.0949633
• Log P: 4.344353
• 摩尔折射率: 127.8558 cm^3
• 极化性: 48.322075 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.46
• LOG S: -6.06
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6