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

• ChemBase编号: 542709
• 分子式: C22H31FN4S
• 平均质量: 402.5717432
• 单一同位素质量: 402.22534623
• SMILES: c1(ncc(CN(CC2CN(CCc3cc(F)ccc3)CCC2)CC)cn1)SC
• Canonical SMILES: CCN(Cc1cnc(nc1)SC)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H31FN4S/c1-3-26(17-20-13-24-22(28-2)25-14-20)15-19-7-5-10-27(16-19)11-9-18-6-4-8-21(23)12-18/h4,6,8,12-14,19H,3,5,7,9-11,15-17H2,1-2H3
• InChIKey: UVPAGHIBXDSTGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.59036446
• LogD (pH = 7.4): 2.2333934
• Log P: 4.339743
• 摩尔折射率: 118.4728 cm^3
• 极化性: 45.20255 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: 4.0
• LOG S: -3.63
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7