N-[3-(dimethylamino)propyl]-1-[(2,5-dimethylthiophen-3-yl)sulfonyl]-N-methylpiperidin-3-amine

• ChemBase编号: 748076
• 分子式: C17H31N3O2S2
• 平均质量: 373.57694
• 单一同位素质量: 373.18576925
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)S(=O)(=O)c1cc(sc1C)C)C)C
• InChI: InChI=1S/C17H31N3O2S2/c1-14-12-17(15(2)23-14)24(21,22)20-11-6-8-16(13-20)19(5)10-7-9-18(3)4/h12,16H,6-11,13H2,1-5H3
• InChIKey: ILARUONIUFHLLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-1-[(2,5-dimethylthiophen-3-yl)sulfonyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-1-(2,5-dimethylthiophen-3-ylsulfonyl)-N-methylpiperidin-3-amine
• 别名: N-{1-[(2,5-dimethyl-3-thienyl)sulfonyl]-3-piperidinyl}-N,N',N'-trimethyl-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.968371
• LogD (pH = 7.4): 0.28129664
• Log P: 2.6616056
• 摩尔折射率: 103.3425 cm^3
• 极化性: 40.38671 Å^3
• 极化表面积: 43.86 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: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -0.77
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5