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

• ChemBase编号: 540029
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: n1(c(CN(CC2CN(CCc3c(OC)cccc3)CCC2)C)ccc1)c1ncccn1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(Cc1cccn1c1ncccn1)C
• InChI: InChI=1S/C25H33N5O/c1-28(20-23-10-6-16-30(23)25-26-13-7-14-27-25)18-21-8-5-15-29(19-21)17-12-22-9-3-4-11-24(22)31-2/h3-4,6-7,9-11,13-14,16,21H,5,8,12,15,17-20H2,1-2H3
• InChIKey: ZHYYLGPZVGUWDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: ({1-[2-(2-methoxyphenyl)ethyl]-3-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): -1.4714378
• LogD (pH = 7.4): 1.2629082
• Log P: 3.9358647
• 摩尔折射率: 136.842 cm^3
• 极化性: 48.648445 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: -3.1
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8