[(1-cyclohexylpiperidin-3-yl)methyl][3-(methylsulfanyl)propyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 434903
• 分子式: C22H37N3S
• 平均质量: 375.61428
• 单一同位素质量: 375.2708192
• SMILES: N1(CC(CN(Cc2cnccc2)CCCSC)CCC1)C1CCCCC1
• Canonical SMILES: CSCCCN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C22H37N3S/c1-26-15-7-13-24(17-20-8-5-12-23-16-20)18-21-9-6-14-25(19-21)22-10-3-2-4-11-22/h5,8,12,16,21-22H,2-4,6-7,9-11,13-15,17-19H2,1H3
• InChIKey: QQAGCPXOVBQFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl][3-(methylsulfanyl)propyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][3-(methylsulfanyl)propyl](pyridin-3-ylmethyl)amine
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-3-(methylthio)-N-(3-pyridinylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6874791
• LogD (pH = 7.4): 0.4582878
• Log P: 4.0334406
• 摩尔折射率: 115.4656 cm^3
• 极化性: 45.434284 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.16
• LOG S: -2.81
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 8