2-cyclohexyl-5-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 727108
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(ncc(CN2CCC(Cn3cncc3)CC2)cn1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C20H29N5/c1-2-4-19(5-3-1)20-22-12-18(13-23-20)15-24-9-6-17(7-10-24)14-25-11-8-21-16-25/h8,11-13,16-17,19H,1-7,9-10,14-15H2
• InChIKey: UKNVIJIWHFHDEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 极化性: 38.79833 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.192435
• LogD (pH = 7.4): 2.0057955
• Log P: 2.7687235
• 摩尔折射率: 101.2821 cm^3

Provided by Chembridge

• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.27