5-chloro-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)thiophene-2-carboxamide

• ChemBase编号: 432547
• 分子式: C20H25ClN2OS
• 平均质量: 376.9433
• 单一同位素质量: 376.13761211
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccccc2)sc(cc1)Cl
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1ccc(s1)Cl)CCc1ccccc1
• InChI: InChI=1S/C20H25ClN2OS/c1-22-12-9-17(10-13-22)15-23(14-11-16-5-3-2-4-6-16)20(24)18-7-8-19(21)25-18/h2-8,17H,9-15H2,1H3
• InChIKey: NFTRPBTVVWAAAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)thiophene-2-carboxamide
• 别名: 5-chloro-N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2778765
• LogD (pH = 7.4): 2.892424
• Log P: 4.4547014
• 摩尔折射率: 105.4211 cm^3
• 极化性: 40.719223 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.03
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6