1-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-methoxy-2-phenylethan-1-one

• ChemBase编号: 600659
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(nnc1CO)CC1CCN(C(=O)C(c2ccccc2)OC)CC1)C
• Canonical SMILES: COC(C(=O)N1CCC(CC1)Cc1nnc(n1C)CO)c1ccccc1
• InChI: InChI=1S/C19H26N4O3/c1-22-16(20-21-17(22)13-24)12-14-8-10-23(11-9-14)19(25)18(26-2)15-6-4-3-5-7-15/h3-7,14,18,24H,8-13H2,1-2H3
• InChIKey: ZRHWJRCGRRRWPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-methoxy-2-phenylethan-1-one
• IUPAC传统名: 1-(4-{[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-methoxy-2-phenylethanone
• 别名: [5-({1-[methoxy(phenyl)acetyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.839786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2110085
• LogD (pH = 7.4): 0.21130715
• Log P: 0.21131112
• 摩尔折射率: 100.0932 cm^3
• 极化性: 37.76127 Å^3
• 极化表面积: 80.48 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: 0.79
• LOG S: -2.49
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6