N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]thiophene-3-carboxamide

• ChemBase编号: 655228
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: C(=O)(c1cscc1)N(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1cscc1)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H24N2OS/c1-20(19(22)17-10-13-23-15-17)18-8-5-11-21(14-18)12-9-16-6-3-2-4-7-16/h2-4,6-7,10,13,15,18H,5,8-9,11-12,14H2,1H3
• InChIKey: AKSOMMXJJMZYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]thiophene-3-carboxamide
• IUPAC传统名: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]thiophene-3-carboxamide
• 别名: N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7516845
• LogD (pH = 7.4): 2.5159733
• Log P: 3.5490236
• 摩尔折射率: 96.6335 cm^3
• 极化性: 36.869823 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.59
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5