2-{3-[(1-methylpiperidin-4-yl)methyl]-5-(1-phenylcyclopentyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 646720
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(nc(nn1CCO)CC1CCN(CC1)C)C1(c2ccccc2)CCCC1
• Canonical SMILES: OCCn1nc(nc1C1(CCCC1)c1ccccc1)CC1CCN(CC1)C
• InChI: InChI=1S/C22H32N4O/c1-25-13-9-18(10-14-25)17-20-23-21(26(24-20)15-16-27)22(11-5-6-12-22)19-7-3-2-4-8-19/h2-4,7-8,18,27H,5-6,9-17H2,1H3
• InChIKey: GQHORBKGMICAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1-methylpiperidin-4-yl)methyl]-5-(1-phenylcyclopentyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[(1-methylpiperidin-4-yl)methyl]-5-(1-phenylcyclopentyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[3-[(1-methylpiperidin-4-yl)methyl]-5-(1-phenylcyclopentyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.387094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40160677
• LogD (pH = 7.4): 2.0868301
• Log P: 3.6196454
• 摩尔折射率: 131.4859 cm^3
• 极化性: 42.076614 Å^3

Provided by Chembridge

• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.44