N-[2-(4-methoxyphenyl)ethyl]-3-methyl-N-[(1-methylpiperidin-4-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 829180
• 分子式: C22H30N2O2S
• 平均质量: 386.5508
• 单一同位素质量: 386.20279921
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)c(ccs1)C
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1sccc1C)CC1CCN(CC1)C
• InChI: InChI=1S/C22H30N2O2S/c1-17-11-15-27-21(17)22(25)24(16-19-8-12-23(2)13-9-19)14-10-18-4-6-20(26-3)7-5-18/h4-7,11,15,19H,8-10,12-14,16H2,1-3H3
• InChIKey: KWTVMBUGQANKQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-3-methyl-N-[(1-methylpiperidin-4-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-3-methyl-N-[(1-methylpiperidin-4-yl)methyl]thiophene-2-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-3-methyl-N-[(1-methyl-4-piperidinyl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.86358595
• LogD (pH = 7.4): 2.4781337
• Log P: 4.040411
• 摩尔折射率: 112.9608 cm^3
• 极化性: 43.06635 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.4
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6