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

• ChemBase编号: 630235
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: n1(c(CN(CC2CCN(CCc3ccc(cc3)OC)CC2)C)ccc1)c1ncccn1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1cccn1c1ncccn1)C
• InChI: InChI=1S/C25H33N5O/c1-28(20-23-5-3-15-30(23)25-26-13-4-14-27-25)19-22-11-17-29(18-12-22)16-10-21-6-8-24(31-2)9-7-21/h3-9,13-15,22H,10-12,16-20H2,1-2H3
• InChIKey: WXERQGLBPOIRQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5730433
• LogD (pH = 7.4): 0.3192365
• Log P: 3.8943079
• 摩尔折射率: 136.9408 cm^3
• 极化性: 48.646896 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -2.56
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8