({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)(pyrimidin-2-ylmethyl)amine

• ChemBase编号: 601784
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(CC(CN(Cc2ncccn2)C)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ncccn1)C
• InChI: InChI=1S/C21H30N4O/c1-24(17-21-22-11-4-12-23-21)15-19-5-3-13-25(16-19)14-10-18-6-8-20(26-2)9-7-18/h4,6-9,11-12,19H,3,5,10,13-17H2,1-2H3
• InChIKey: BSYGEHMHDAMVTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)(pyrimidin-2-ylmethyl)amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)(pyrimidin-2-ylmethyl)amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-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): -0.98082006
• LogD (pH = 7.4): 0.54779506
• Log P: 2.756908
• 摩尔折射率: 106.7768 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: 2.63
• LOG S: -3.02
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8