N-[3-(dimethylamino)propyl]-N-methyl-1-[(3-methylthiophen-2-yl)sulfonyl]piperidin-3-amine

• ChemBase编号: 718468
• 分子式: C16H29N3O2S2
• 平均质量: 359.55036
• 单一同位素质量: 359.17011918
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)S(=O)(=O)c1sccc1C)C)C
• InChI: InChI=1S/C16H29N3O2S2/c1-14-8-12-22-16(14)23(20,21)19-11-5-7-15(13-19)18(4)10-6-9-17(2)3/h8,12,15H,5-7,9-11,13H2,1-4H3
• InChIKey: UHNHYEYFZCQRJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5806584
• LogD (pH = 7.4): -0.33100343
• Log P: 2.0493014
• 摩尔折射率: 97.431 cm^3
• 极化性: 38.631214 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: 3.27
• LOG S: -0.25
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5