({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 687888
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: n1(c(CN(CC2CCN(CCc3ccc(cc3)OC)CC2)C)ccc1)c1cnccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1cccn1c1cccnc1)C
• InChI: InChI=1S/C26H34N4O/c1-28(21-25-6-4-15-30(25)24-5-3-14-27-19-24)20-23-12-17-29(18-13-23)16-11-22-7-9-26(31-2)10-8-22/h3-10,14-15,19,23H,11-13,16-18,20-21H2,1-2H3
• InChIKey: OLIUOQWALBKTGP-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-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(pyridin-3-yl)pyrrol-2-yl]methyl}amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7620666
• LogD (pH = 7.4): 0.2854831
• Log P: 3.9213598
• 摩尔折射率: 138.1736 cm^3
• 极化性: 50.248108 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 4.41
• LOG S: -3.1
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8