4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 859056
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(ncc(CN2CC(Cn3nccc3)OCCC2)cn1)N1CCCCC1
• Canonical SMILES: C1CCN(CC1)c1ncc(cn1)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C19H28N6O/c1-2-8-24(9-3-1)19-20-12-17(13-21-19)14-23-7-5-11-26-18(15-23)16-25-10-4-6-22-25/h4,6,10,12-13,18H,1-3,5,7-9,11,14-16H2
• InChIKey: HPTNMWIOHLCJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.18051112
• LogD (pH = 7.4): 1.4343222
• Log P: 1.7591355
• 摩尔折射率: 114.3841 cm^3
• 极化性: 38.860344 Å^3
• 极化表面积: 59.31 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.86
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5