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

• ChemBase编号: 657517
• 分子式: C22H29F3N4S
• 平均质量: 438.5526696
• 单一同位素质量: 438.20650261
• SMILES: C(c1cc(CCN2CC(CN(Cc3cnc(nc3)SC)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CSc1ncc(cn1)CN(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H29F3N4S/c1-28(15-19-12-26-21(30-2)27-13-19)14-18-6-4-9-29(16-18)10-8-17-5-3-7-20(11-17)22(23,24)25/h3,5,7,11-13,18H,4,6,8-10,14-16H2,1-2H3
• InChIKey: APQYUAMHOBWYDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15223911
• LogD (pH = 7.4): 2.3945937
• Log P: 4.718082
• 摩尔折射率: 119.4815 cm^3
• 极化性: 44.65019 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.72
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7