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

• ChemBase编号: 672267
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(ncc(CN2CC(OCCC2)CN2CCCC2)cn1)N1CCCCC1
• Canonical SMILES: C1CCN(CC1)c1ncc(cn1)CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-2-10-25(11-3-1)20-21-13-18(14-22-20)15-24-9-6-12-26-19(17-24)16-23-7-4-5-8-23/h13-14,19H,1-12,15-17H2
• InChIKey: CZQPYKUQMNUABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2-(pyrrolidin-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): -1.9304403
• LogD (pH = 7.4): 0.08022764
• Log P: 1.9539965
• 摩尔折射率: 106.9518 cm^3
• 极化性: 40.69833 Å^3
• 极化表面积: 44.73 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: 3.02
• LOG S: -3.39
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5