3-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-3-yl]-N,N-dimethylpropanamide

• ChemBase编号: 565226
• 分子式: C18H31N3OS
• 平均质量: 337.52324
• 单一同位素质量: 337.21878363
• SMILES: c1(cc(sc1)CN1CC(CCC(=O)N(C)C)CCC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCCC(C1)CCC(=O)N(C)C)C
• InChI: InChI=1S/C18H31N3OS/c1-19(2)11-16-10-17(23-14-16)13-21-9-5-6-15(12-21)7-8-18(22)20(3)4/h10,14-15H,5-9,11-13H2,1-4H3
• InChIKey: ZPYHNTORYJAIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-3-yl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-3-yl]-N,N-dimethylpropanamide
• 别名: 3-[1-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-3-piperidinyl]-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.306365
• LogD (pH = 7.4): 0.050314263
• Log P: 2.1935647
• 摩尔折射率: 99.1299 cm^3
• 极化性: 38.287292 Å^3
• 极化表面积: 26.79 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: 1.35
• LOG S: -2.81
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7