2-cyclohexyl-5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 486140
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1(c(ncc1)C)CCC1N(Cc2cnc(nc2)C2CCCCC2)CCCC1
• Canonical SMILES: Cc1nccn1CCC1CCCCN1Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H33N5/c1-18-23-11-14-26(18)13-10-21-9-5-6-12-27(21)17-19-15-24-22(25-16-19)20-7-3-2-4-8-20/h11,14-16,20-21H,2-10,12-13,17H2,1H3
• InChIKey: LARIGEMJAINYHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-({2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-cyclohexyl-5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11414435
• LogD (pH = 7.4): 2.3038447
• Log P: 3.4740882
• 摩尔折射率: 110.1504 cm^3
• 极化性: 42.40712 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.96
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6