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

• ChemBase编号: 595731
• 分子式: C20H26N2OS
• 平均质量: 342.49824
• 单一同位素质量: 342.17658446
• SMILES: C(=O)(c1c(ccs1)C)N(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1sccc1C)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H26N2OS/c1-16-11-14-24-19(16)20(23)21(2)18-9-6-12-22(15-18)13-10-17-7-4-3-5-8-17/h3-5,7-8,11,14,18H,6,9-10,12-13,15H2,1-2H3
• InChIKey: NXWOWONXJLVZMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5542415
• LogD (pH = 7.4): 3.3283737
• Log P: 4.1948843
• 摩尔折射率: 101.4588 cm^3
• 极化性: 38.63361 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: 4.06
• LOG S: -3.9
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5