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

• ChemBase编号: 584655
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(ncc2)CC)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccnc(c1)CC)C
• InChI: InChI=1S/C20H30N6O2/c1-4-17-13-16(5-8-21-17)20(28)26-9-6-15(7-10-26)19-23-22-18(25(19)3)14-24(2)11-12-27/h5,8,13,15,27H,4,6-7,9-12,14H2,1-3H3
• InChIKey: NQPHXHNKRBRVCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(2-ethylpyridine-4-carbonyl)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-ethylpyridine-4-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[({5-[1-(2-ethylisonicotinoyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1371884
• LogD (pH = 7.4): -0.28685236
• Log P: -0.25254568
• 摩尔折射率: 110.4579 cm^3
• 极化性: 41.166313 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.31
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7