1-(2-ethylpyrimidine-5-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 432816
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C(=O)c2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)(N1CCCCC1)C(=O)N
• InChI: InChI=1S/C18H27N5O2/c1-2-15-20-12-14(13-21-15)16(24)22-10-6-18(7-11-22,17(19)25)23-8-4-3-5-9-23/h12-13H,2-11H2,1H3,(H2,19,25)
• InChIKey: PIOCSKGXZZQKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethylpyrimidine-5-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-ethylpyrimidine-5-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[(2-ethyl-5-pyrimidinyl)carbonyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.399536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4523003
• LogD (pH = 7.4): -0.6743112
• Log P: 0.047440704
• 摩尔折射率: 96.3851 cm^3
• 极化性: 36.53939 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.69
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4