{[5-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)thiophen-3-yl]methyl}dimethylamine

• ChemBase编号: 476491
• 分子式: C17H31N3S
• 平均质量: 309.51314
• 单一同位素质量: 309.22386901
• SMILES: c1(cc(sc1)CN1CCC(C(N(C)C)C)CC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCC(CC1)C(N(C)C)C)C
• InChI: InChI=1S/C17H31N3S/c1-14(19(4)5)16-6-8-20(9-7-16)12-17-10-15(13-21-17)11-18(2)3/h10,13-14,16H,6-9,11-12H2,1-5H3
• InChIKey: LUOCLSXIBBKZRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)thiophen-3-yl]methyl}dimethylamine
• IUPAC传统名: {[5-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)thiophen-3-yl]methyl}dimethylamine
• 别名: 1-[1-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-4-piperidinyl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -6.367823
• LogD (pH = 7.4): -2.351968
• Log P: 2.6729026
• 摩尔折射率: 94.7212 cm^3
• 极化性: 36.78213 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.29
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6