4-(1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl)pyrimidine

• ChemBase编号: 569602
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: n1(nccc1)Cc1ccc(CN2CC(c3ncncc3)CCC2)cc1
• Canonical SMILES: C1CN(Cc2ccc(cc2)Cn2cccn2)CC(C1)c1ccncn1
• InChI: InChI=1S/C20H23N5/c1-3-19(20-8-10-21-16-22-20)15-24(11-1)13-17-4-6-18(7-5-17)14-25-12-2-9-23-25/h2,4-10,12,16,19H,1,3,11,13-15H2
• InChIKey: LLJFFGYEZGHLFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl)pyrimidine
• IUPAC传统名: 4-(1-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl)pyrimidine
• 别名: 4-{1-[4-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-3-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40786543
• LogD (pH = 7.4): 1.2555575
• Log P: 2.7004452
• 摩尔折射率: 111.0147 cm^3
• 极化性: 38.06895 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.7
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5