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

• ChemBase编号: 736878
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nnc1C1CCN(C2Cc3c(C2)cccc3)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H31N5O/c1-24(11-12-27)15-20-22-23-21(25(20)2)16-7-9-26(10-8-16)19-13-17-5-3-4-6-18(17)14-19/h3-6,16,19,27H,7-15H2,1-2H3
• InChIKey: IIVOFMDBOQKXEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.94
• 极化表面积: 57.42 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.593013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0867927
• LogD (pH = 7.4): -0.81748617
• Log P: 1.1649419
• 摩尔折射率: 110.8021 cm^3
• 极化性: 41.695644 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6