N-[3-(dimethylamino)propyl]-N-methyl-1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 503481
• 分子式: C19H33N3S
• 平均质量: 335.55042
• 单一同位素质量: 335.23951907
• SMILES: N1(CC(N(CCCN(C)C)C)CCC1)Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCCC(C1)N(CCCN(C)C)C
• InChI: InChI=1S/C19H33N3S/c1-20(2)11-7-12-21(3)18-9-6-13-22(16-18)15-17-8-5-10-19(14-17)23-4/h5,8,10,14,18H,6-7,9,11-13,15-16H2,1-4H3
• InChIKey: OGSQZKYKKRDDKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-N-methyl-1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-N-methyl-1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-amine
• 别名: N,N,N'-trimethyl-N'-{1-[3-(methylthio)benzyl]-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): -3.2433562
• LogD (pH = 7.4): -0.5487432
• Log P: 3.105673
• 摩尔折射率: 105.4744 cm^3
• 极化性: 41.22199 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -0.83
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6