1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-N,N-dimethylazepan-4-amine

• ChemBase编号: 795062
• 分子式: C16H29N3S
• 平均质量: 295.48656
• 单一同位素质量: 295.20821894
• SMILES: c1(cc(sc1)CN1CCC(N(C)C)CCC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCCC(CC1)N(C)C)C
• InChI: InChI=1S/C16H29N3S/c1-17(2)11-14-10-16(20-13-14)12-19-8-5-6-15(7-9-19)18(3)4/h10,13,15H,5-9,11-12H2,1-4H3
• InChIKey: WAEKZAIDHILBQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.6134925
• LogD (pH = 7.4): -1.6554224
• Log P: 2.3130896
• 摩尔折射率: 90.129 cm^3
• 极化性: 34.93707 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.88
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5