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

• ChemBase编号: 730516
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(c(ccc2)C)OC)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cccc(c1OC)C)C
• InChI: InChI=1S/C21H31N5O3/c1-15-6-5-7-17(19(15)29-4)21(28)26-10-8-16(9-11-26)20-23-22-18(25(20)3)14-24(2)12-13-27/h5-7,16,27H,8-14H2,1-4H3
• InChIKey: WIYOXKJPLJVMDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(2-methoxy-3-methylbenzoyl)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-methoxy-3-methylbenzoyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[({5-[1-(2-methoxy-3-methylbenzoyl)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): -0.3855475
• LogD (pH = 7.4): 0.45479324
• Log P: 0.48897085
• 摩尔折射率: 114.9008 cm^3
• 极化性: 42.743237 Å^3
• 极化表面积: 83.72 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: 0.99
• LOG S: -2.97
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7