1-{1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 507514
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1nnn(c1)CCC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C24H34N4O2/c29-23(17-20-9-5-2-6-10-20)21-12-14-27(15-13-21)24(30)22-18-28(26-25-22)16-11-19-7-3-1-4-8-19/h2,5-6,9-10,18-19,21,23,29H,1,3-4,7-8,11-17H2
• InChIKey: MRBKEFAFTUSBDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[1-(2-cyclohexylethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-(1-{[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0365324
• LogD (pH = 7.4): 4.036533
• Log P: 4.036533
• 摩尔折射率: 129.8213 cm^3
• 极化性: 45.325138 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.28
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7