2-{methyl[(4-methyl-5-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amino}ethan-1-ol

• ChemBase编号: 766277
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1(c(nnc1C1CCN(Cc2c(C)cccc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C20H31N5O/c1-16-6-4-5-7-18(16)14-25-10-8-17(9-11-25)20-22-21-19(24(20)3)15-23(2)12-13-26/h4-7,17,26H,8-15H2,1-3H3
• InChIKey: SSAFCIYPOGLYTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.837579
• LogD (pH = 7.4): -0.38655367
• Log P: 1.2900465
• 摩尔折射率: 108.1085 cm^3
• 极化性: 40.660633 Å^3
• 极化表面积: 57.42 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: 2.03
• LOG S: -2.53
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7