2-(3-chlorophenyl)-N-[4-(4-{[1-(thiophen-2-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 726473
• 分子式: C26H30ClN3OS
• 平均质量: 468.0539
• 单一同位素质量: 467.17981128
• SMILES: N1(c2ccc(NC(=O)Cc3cc(Cl)ccc3)cc2)CCC(NC(Cc2sccc2)C)CC1
• Canonical SMILES: CC(Cc1cccs1)NC1CCN(CC1)c1ccc(cc1)NC(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C26H30ClN3OS/c1-19(16-25-6-3-15-32-25)28-23-11-13-30(14-12-23)24-9-7-22(8-10-24)29-26(31)18-20-4-2-5-21(27)17-20/h2-10,15,17,19,23,28H,11-14,16,18H2,1H3,(H,29,31)
• InChIKey: BFLVGOKZQCXBNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-N-[4-(4-{[1-(thiophen-2-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-N-[4-(4-{[1-(thiophen-2-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-(3-chlorophenyl)-N-[4-(4-{[1-methyl-2-(2-thienyl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.492957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5129948
• LogD (pH = 7.4): 3.1268694
• Log P: 5.7437334
• 摩尔折射率: 135.8194 cm^3
• 极化性: 51.493366 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.98
• LOG S: -6.99
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8