2-{1-[1-(1-ethyl-3-methylpiperidine-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase编号: 406028
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2(CN(CCC2)CC)C)CC1)C(O)(C)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C19H33N5O2/c1-5-22-10-6-9-19(4,14-22)17(25)23-11-7-15(8-12-23)24-13-16(20-21-24)18(2,3)26/h13,15,26H,5-12,14H2,1-4H3
• InChIKey: PGHAEDVYLPHLMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(1-ethyl-3-methylpiperidine-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC传统名: 2-{1-[1-(1-ethyl-3-methylpiperidine-3-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• 别名: 2-(1-{1-[(1-ethyl-3-methylpiperidin-3-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.691094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2645566
• LogD (pH = 7.4): -1.0639529
• Log P: 1.1449382
• 摩尔折射率: 113.3635 cm^3
• 极化性: 39.46989 Å^3
• 极化表面积: 74.49 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: 0.24
• LOG S: -3.36
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4