3-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 527965
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(N2CCN(C(=O)C3CN(C(=O)N)CCC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C17H26N6O2/c1-12-10-13(2)20-17(19-12)22-8-6-21(7-9-22)15(24)14-4-3-5-23(11-14)16(18)25/h10,14H,3-9,11H2,1-2H3,(H2,18,25)
• InChIKey: PMYKDBHPTANQJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[4-(4,6-dimethyl-2-pyrimidinyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.670518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40227312
• LogD (pH = 7.4): -0.29240072
• Log P: -0.2907983
• 摩尔折射率: 95.1214 cm^3
• 极化性: 35.611217 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.11
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2