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

• ChemBase编号: 741458
• 分子式: C24H30ClN5
• 平均质量: 423.9815
• 单一同位素质量: 423.21897367
• SMILES: n1(c(CN(CC2CCN(CCc3ccc(Cl)cc3)CC2)C)ccc1)c1ncccn1
• Canonical SMILES: CN(Cc1cccn1c1ncccn1)CC1CCN(CC1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C24H30ClN5/c1-28(19-23-4-2-14-30(23)24-26-12-3-13-27-24)18-21-10-16-29(17-11-21)15-9-20-5-7-22(25)8-6-20/h2-8,12-14,21H,9-11,15-19H2,1H3
• InChIKey: NVXXZTCSQXVUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: ({1-[2-(4-chlorophenyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7966918
• LogD (pH = 7.4): 1.1122407
• Log P: 4.656024
• 摩尔折射率: 135.2824 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: -3.56
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8