1-ethyl-3-methyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 348233
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: C1(C(=O)NCCN2CCN(c3ncccn3)CC2)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H32N6O/c1-3-23-10-4-6-19(2,16-23)17(26)20-9-11-24-12-14-25(15-13-24)18-21-7-5-8-22-18/h5,7-8H,3-4,6,9-16H2,1-2H3,(H,20,26)
• InChIKey: PFYNDXPFNIUDBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-3-methyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}piperidine-3-carboxamide
• 别名: 1-ethyl-3-methyl-N-{2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.5108385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.131587
• LogD (pH = 7.4): -1.1067352
• Log P: 1.2609032
• 摩尔折射率: 105.3625 cm^3
• 极化性: 40.10664 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.09
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6