[(4-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-2-yl}phenyl)methyl]dimethylamine

• ChemBase编号: 570974
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCCC1)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C21H30N4/c1-4-21-22-13-12-19(23-21)16-25-14-6-5-7-20(25)18-10-8-17(9-11-18)15-24(2)3/h8-13,20H,4-7,14-16H2,1-3H3
• InChIKey: KCDDFCUZIUCSNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-2-yl}phenyl)methyl]dimethylamine
• IUPAC传统名: [(4-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-2-yl}phenyl)methyl]dimethylamine
• 别名: (4-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-2-yl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1722702
• LogD (pH = 7.4): 2.0403306
• Log P: 3.808629
• 摩尔折射率: 104.9616 cm^3
• 极化性: 40.670467 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.55
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6