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

• ChemBase编号: 536950
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(nnc1C1CCN(Cc2oc3c(c2)cccc3)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1cc2c(o1)cccc2)C
• InChI: InChI=1S/C21H29N5O2/c1-24(11-12-27)15-20-22-23-21(25(20)2)16-7-9-26(10-8-16)14-18-13-17-5-3-4-6-19(17)28-18/h3-6,13,16,27H,7-12,14-15H2,1-2H3
• InChIKey: WIGHAKQCUKCGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(1-benzofuran-2-ylmethyl)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-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[({5-[1-(1-benzofuran-2-ylmethyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.075221
• LogD (pH = 7.4): -0.49212602
• Log P: 0.8557496
• 摩尔折射率: 111.7859 cm^3
• 极化性: 43.27243 Å^3
• 极化表面积: 70.56 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: 2.02
• LOG S: -2.71
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 7