1-(4-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 843750
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2CCN(C(=O)C)CC2)CC1)C(O)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(O)(C)C)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H29N5O3/c1-13(24)21-8-4-14(5-9-21)17(25)22-10-6-15(7-11-22)23-12-16(19-20-23)18(2,3)26/h12,14-15,26H,4-11H2,1-3H3
• InChIKey: SAZMYLNLXPWLTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidine-1-carbonyl}piperidin-1-yl)ethanone
• 别名: 2-(1-{1-[(1-acetylpiperidin-4-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.691056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6968987
• LogD (pH = 7.4): -0.6968973
• Log P: -0.6968971
• 摩尔折射率: 108.5391 cm^3
• 极化性: 37.360653 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -3.54
• LOG S: -0.13
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 3