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

• ChemBase编号: 408885
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CCC(c2ncncc2)CC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCC(CC1)c1ccncn1
• InChI: InChI=1S/C21H25N5O/c1-27-21-4-3-17(13-19(21)15-26-10-2-8-24-26)14-25-11-6-18(7-12-25)20-5-9-22-16-23-20/h2-5,8-10,13,16,18H,6-7,11-12,14-15H2,1H3
• InChIKey: PNICQNXVAGHNQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39612618
• LogD (pH = 7.4): 1.3701205
• Log P: 2.3868666
• 摩尔折射率: 117.6319 cm^3
• 极化性: 40.578304 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.49
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6