N-[4-methyl-4-(methylsulfanyl)pentan-2-yl]-1-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 566413
• 分子式: C18H31N3S
• 平均质量: 321.52384
• 单一同位素质量: 321.22386901
• SMILES: N1(Cc2cnccc2)CCC(NC(CC(SC)(C)C)C)CC1
• Canonical SMILES: CSC(CC(NC1CCN(CC1)Cc1cccnc1)C)(C)C
• InChI: InChI=1S/C18H31N3S/c1-15(12-18(2,3)22-4)20-17-7-10-21(11-8-17)14-16-6-5-9-19-13-16/h5-6,9,13,15,17,20H,7-8,10-12,14H2,1-4H3
• InChIKey: ZFGFDMNMPCCKSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-4-(methylsulfanyl)pentan-2-yl]-1-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[4-methyl-4-(methylsulfanyl)pentan-2-yl]-1-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: N-[1,3-dimethyl-3-(methylthio)butyl]-1-(pyridin-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2079444
• LogD (pH = 7.4): -0.8133116
• Log P: 2.2551355
• 摩尔折射率: 98.0117 cm^3
• 极化性: 38.790565 Å^3
• 极化表面积: 28.16 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: 1
• Log P: 2.11
• LOG S: -1.04
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 7