N,N-dimethyl-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 570957
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: C(=O)(N1CC(C(=O)N2CCN(c3ncccn3)CC2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H26N6O2/c1-20(2)17(25)23-8-3-5-14(13-23)15(24)21-9-11-22(12-10-21)16-18-6-4-7-19-16/h4,6-7,14H,3,5,8-13H2,1-2H3
• InChIKey: KEKMWOKHFBXNJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10830648
• LogD (pH = 7.4): -0.10621329
• Log P: -0.106186524
• 摩尔折射率: 95.7318 cm^3
• 极化性: 35.761627 Å^3
• 极化表面积: 72.88 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: 0
• Log P: 0.88
• LOG S: -2.48
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2