2-[(1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)oxy]pyrimidine

• ChemBase编号: 749589
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nccc1)Cc1cc(CN2CCC(Oc3ncccn3)CC2)ccc1
• Canonical SMILES: c1cnc(nc1)OC1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H23N5O/c1-4-17(14-18(5-1)16-25-11-3-10-23-25)15-24-12-6-19(7-13-24)26-20-21-8-2-9-22-20/h1-5,8-11,14,19H,6-7,12-13,15-16H2
• InChIKey: MNHIYKQDHSQLSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)oxy]pyrimidine
• IUPAC传统名: 2-[(1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)oxy]pyrimidine
• 别名: 2-({1-[3-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13908495
• LogD (pH = 7.4): 1.6349596
• Log P: 2.4744627
• 摩尔折射率: 112.7112 cm^3
• 极化性: 38.82336 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: 1.81
• LOG S: -2.29
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6