({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 469124
• 分子式: C21H29ClN4S
• 平均质量: 404.99976
• 单一同位素质量: 404.18014563
• SMILES: c1(ncc(CN(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H29ClN4S/c1-25(15-19-12-23-21(27-2)24-13-19)14-18-4-3-10-26(16-18)11-9-17-5-7-20(22)8-6-17/h5-8,12-13,18H,3-4,9-11,14-16H2,1-2H3
• InChIKey: LGPOYAFFIWSAFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)methyl{[2-(methylthio)-5-pyrimidinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.43630773
• LogD (pH = 7.4): 2.051891
• Log P: 4.444278
• 摩尔折射率: 118.3126 cm^3
• 极化性: 45.572643 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.9
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7