2-(1-{1-[(1r,4r)-4-methylcyclohexanecarbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase编号: 558849
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(nnn(c1)C1CCN(C(=O)[C@H]2CC[C@@H](CC2)C)CC1)C(O)(C)C
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)C(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C18H30N4O2/c1-13-4-6-14(7-5-13)17(23)21-10-8-15(9-11-21)22-12-16(19-20-22)18(2,3)24/h12-15,24H,4-11H2,1-3H3/t13-,14-
• InChIKey: FFRICJGUYPMNFL-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[(1r,4r)-4-methylcyclohexanecarbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC传统名: 2-(1-{1-[(1r,4r)-4-methylcyclohexanecarbonyl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-ol
• 别名: 2-(1-{1-[(trans-4-methylcyclohexyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9901019
• LogD (pH = 7.4): 1.9901038
• Log P: 1.9901041
• 摩尔折射率: 104.2924 cm^3
• 极化性: 36.103504 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.25
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3