1-[6-(piperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-5-one

• ChemBase编号: 417856
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(cc(N2CCCCC2)ncn1)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C14H21N5O/c20-14-4-8-19(9-5-15-14)13-10-12(16-11-17-13)18-6-2-1-3-7-18/h10-11H,1-9H2,(H,15,20)
• InChIKey: HHCBGOYIEWAWEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(piperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[6-(piperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-5-one
• 别名: 1-(6-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.011859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.04675206
• LogD (pH = 7.4): 1.148685
• Log P: 1.265309
• 摩尔折射率: 79.8824 cm^3
• 极化性: 28.994843 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.26
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2