N-[3-(dimethylamino)propyl]-N-methyl-1-[2-(methylsulfanyl)benzoyl]piperidin-3-amine

• ChemBase编号: 421755
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: C(=O)(N1CC(N(CCCN(C)C)C)CCC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCC(C1)N(CCCN(C)C)C
• InChI: InChI=1S/C19H31N3OS/c1-20(2)12-8-13-21(3)16-9-7-14-22(15-16)19(23)17-10-5-6-11-18(17)24-4/h5-6,10-11,16H,7-9,12-15H2,1-4H3
• InChIKey: YAGDVOBYUIEDHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-N-methyl-1-[2-(methylsulfanyl)benzoyl]piperidin-3-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-N-methyl-1-[2-(methylsulfanyl)benzoyl]piperidin-3-amine
• 别名: N,N,N'-trimethyl-N'-{1-[2-(methylthio)benzoyl]-3-piperidinyl}-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8945384
• LogD (pH = 7.4): -0.28341427
• Log P: 2.4622686
• 摩尔折射率: 105.8035 cm^3
• 极化性: 40.641193 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: 3.15
• LOG S: -1.35
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5