N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 471048
• 分子式: C21H28N2OS
• 平均质量: 356.52482
• 单一同位素质量: 356.19223453
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)c1sccc1
• Canonical SMILES: O=C(c1cccs1)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C21H28N2OS/c1-17-7-3-4-9-19(17)11-13-23-12-5-8-18(16-23)15-22(2)21(24)20-10-6-14-25-20/h3-4,6-7,9-10,14,18H,5,8,11-13,15-16H2,1-2H3
• InChIKey: VUMJCHWLHBSKIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.92005616
• LogD (pH = 7.4): 2.3591275
• Log P: 4.239639
• 摩尔折射率: 106.3988 cm^3
• 极化性: 40.48365 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: 3.44
• LOG S: -4.08
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6