({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)(pyrimidin-2-ylmethyl)amine

• ChemBase编号: 567734
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(CCc2ccc(cc2)OC)CCC(CN(Cc2ncccn2)C)CC1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1ncccn1)C
• InChI: InChI=1S/C21H30N4O/c1-24(17-21-22-11-3-12-23-21)16-19-9-14-25(15-10-19)13-8-18-4-6-20(26-2)7-5-18/h3-7,11-12,19H,8-10,13-17H2,1-2H3
• InChIKey: GBANXXVSROQGGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)(pyrimidin-2-ylmethyl)amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)(pyrimidin-2-ylmethyl)amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methyl(pyrimidin-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9229842
• LogD (pH = 7.4): 0.6981205
• Log P: 2.7115903
• 摩尔折射率: 106.8756 cm^3
• 极化性: 41.326897 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 2.67
• LOG S: -3.06
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8