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

• ChemBase编号: 755452
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(ccc2)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C20H29N5O2/c1-15-5-4-6-17(13-15)20(27)25-9-7-16(8-10-25)19-22-21-18(24(19)3)14-23(2)11-12-26/h4-6,13,16,26H,7-12,14H2,1-3H3
• InChIKey: URNHFUCGLXSODB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-methyl-5-[1-(3-methylbenzoyl)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-(3-methylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• 别名: 2-[methyl({4-methyl-5-[1-(3-methylbenzoyl)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): -0.2278763
• LogD (pH = 7.4): 0.6124645
• Log P: 0.64664215
• 摩尔折射率: 108.4376 cm^3
• 极化性: 40.20967 Å^3
• 极化表面积: 74.49 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: 0.71
• LOG S: -2.52
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6