({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 326801
• 分子式: C28H36N4O
• 平均质量: 444.61164
• 单一同位素质量: 444.28891179
• SMILES: c1(ncc(cn1)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C28H36N4O/c1-22-5-4-6-26(17-22)28-29-18-25(19-30-28)21-31(2)20-24-12-15-32(16-13-24)14-11-23-7-9-27(33-3)10-8-23/h4-10,17-19,24H,11-16,20-21H2,1-3H3
• InChIKey: OWNGQVDOWAMDQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}amine

理论计算性质

Provided by Chembridge

• Log P: 4.81
• LOG S: -4.32
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 147.8172 cm^3
• 极化性: 53.418694 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1159619
• LogD (pH = 7.4): 2.126059
• Log P: 5.096354