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

• ChemBase编号: 717961
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: N1(Cc2c(F)cccc2)CC(NCc2cnc(nc2)CCOC)CCC1
• Canonical SMILES: COCCc1ncc(cn1)CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H27FN4O/c1-26-10-8-20-23-12-16(13-24-20)11-22-18-6-4-9-25(15-18)14-17-5-2-3-7-19(17)21/h2-3,5,7,12-13,18,22H,4,6,8-11,14-15H2,1H3
• InChIKey: CCUPWIHIVPXHCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94507766
• LogD (pH = 7.4): 0.88137275
• Log P: 2.3494213
• 摩尔折射率: 101.8068 cm^3
• 极化性: 39.131557 Å^3
• 极化表面积: 50.28 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.56
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7