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

• ChemBase编号: 754826
• 分子式: C17H25ClN6O
• 平均质量: 364.873
• 单一同位素质量: 364.17783713
• SMILES: n1(c(nnc1C1CCN(c2ncc(cc2)Cl)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C17H25ClN6O/c1-22(9-10-25)12-16-20-21-17(23(16)2)13-5-7-24(8-6-13)15-4-3-14(18)11-19-15/h3-4,11,13,25H,5-10,12H2,1-2H3
• InChIKey: MZCABLNTBNTHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(5-chloropyridin-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-(5-chloropyridin-2-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[({5-[1-(5-chloropyridin-2-yl)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): -0.042081818
• LogD (pH = 7.4): 0.88412124
• Log P: 0.92410195
• 摩尔折射率: 101.9146 cm^3
• 极化性: 37.674522 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.25
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6