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

• ChemBase编号: 495735
• 分子式: C20H28FN5O2
• 平均质量: 389.4670232
• 单一同位素质量: 389.22270338
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2ccc(F)cc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H28FN5O2/c1-24(11-12-27)14-18-22-23-20(25(18)2)16-7-9-26(10-8-16)19(28)13-15-3-5-17(21)6-4-15/h3-6,16,27H,7-14H2,1-2H3
• InChIKey: RAHRHXKRGRGOOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
• 别名: 2-[[(5-{1-[(4-fluorophenyl)acetyl]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): -0.61843026
• LogD (pH = 7.4): 0.22191043
• Log P: 0.25608805
• 摩尔折射率: 107.6642 cm^3
• 极化性: 40.191902 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.16
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7