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

• ChemBase编号: 345464
• 分子式: C24H30ClN5
• 平均质量: 423.9815
• 单一同位素质量: 423.21897367
• SMILES: n1(c(CN(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)ccc1)c1ncccn1
• Canonical SMILES: CN(Cc1cccn1c1ncccn1)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C24H30ClN5/c1-28(19-23-6-3-15-30(23)24-26-12-4-13-27-24)17-21-5-2-14-29(18-21)16-11-20-7-9-22(25)10-8-20/h3-4,6-10,12-13,15,21H,2,5,11,14,16-19H2,1H3
• InChIKey: DQEAZIKXOQCWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: ({1-[2-(4-chlorophenyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.76129436
• LogD (pH = 7.4): 1.8872132
• Log P: 4.697581
• 摩尔折射率: 135.1836 cm^3
• 极化性: 47.97702 Å^3
• 极化表面积: 37.19 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: 4.08
• LOG S: -3.94
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8