2-[3-({3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenoxy]acetamide

• ChemBase编号: 746783
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2cc(OCC(=O)N)ccc2)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C18H25N5O3/c1-22-17(11-24)20-21-18(22)14-5-3-7-23(10-14)9-13-4-2-6-15(8-13)26-12-16(19)25/h2,4,6,8,14,24H,3,5,7,9-12H2,1H3,(H2,19,25)
• InChIKey: MEYAWSBVACDCFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenoxy]acetamide
• 别名: 2-[3-({3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.819612
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5501788
• LogD (pH = 7.4): -1.8265238
• Log P: -0.5727426
• 摩尔折射率: 99.2642 cm^3
• 极化性: 37.440605 Å^3
• 极化表面积: 106.5 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: 2
• Log P: -0.49
• LOG S: -2.71
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 7