2-ethyl-4-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 602471
• 分子式: C19H24FN3
• 平均质量: 313.4123632
• 单一同位素质量: 313.195426
• SMILES: n1c(nccc1CN1CCC(Cc2ccc(F)cc2)CC1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3/c1-2-19-21-10-7-18(22-19)14-23-11-8-16(9-12-23)13-15-3-5-17(20)6-4-15/h3-7,10,16H,2,8-9,11-14H2,1H3
• InChIKey: JJMQCSVITZRUHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-ethyl-4-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-ethyl-4-{[4-(4-fluorobenzyl)-1-piperidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1310244
• LogD (pH = 7.4): 3.7704248
• Log P: 4.122385
• 摩尔折射率: 91.5971 cm^3
• 极化性: 34.996788 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.08
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5