(1r,4r)-4-{3-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}cyclohexan-1-ol

• ChemBase编号: 584526
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1nc(cn1CC1CN(C(=O)[C@H]2CC[C@@H](CC2)O)CCC1)c1ccccc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)C(=O)N1CCCC(C1)Cn1nnc(c1)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-19-10-8-18(9-11-19)21(27)24-12-4-5-16(13-24)14-25-15-20(22-23-25)17-6-2-1-3-7-17/h1-3,6-7,15-16,18-19,26H,4-5,8-14H2/t16?,18-,19-
• InChIKey: AOMDIURYTJCHGI-YGXOWLSWSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{3-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-{3-[(4-phenyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}cyclohexan-1-ol
• 别名: trans-4-({3-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}carbonyl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.535944
• LogD (pH = 7.4): 2.5359473
• Log P: 2.5359473
• 摩尔折射率: 115.3958 cm^3
• 极化性: 41.523518 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.05
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4