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

• ChemBase编号: 485140
• 分子式: C21H29FN4S
• 平均质量: 388.5451632
• 单一同位素质量: 388.20969617
• SMILES: c1(ncc(CN(CC2CCN(CCc3ccc(F)cc3)CC2)C)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN(CC1CCN(CC1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C21H29FN4S/c1-25(16-19-13-23-21(27-2)24-14-19)15-18-8-11-26(12-9-18)10-7-17-3-5-20(22)6-4-17/h3-6,13-14,18H,7-12,15-16H2,1-2H3
• InChIKey: PHFQPJPDAZZXHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-4-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): -2.0806527
• LogD (pH = 7.4): 1.1219337
• Log P: 3.9413786
• 摩尔折射率: 113.823 cm^3
• 极化性: 43.359524 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: 3.47
• LOG S: -3.62
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7