{5-[(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-4-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol

• ChemBase编号: 766296
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1(c(nnc1CO)CC1CCN(Cc2cc(c(cc2)OC)COC)CC1)C
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC(CC1)Cc1nnc(n1C)CO
• InChI: InChI=1S/C20H30N4O3/c1-23-19(21-22-20(23)13-25)11-15-6-8-24(9-7-15)12-16-4-5-18(27-3)17(10-16)14-26-2/h4-5,10,15,25H,6-9,11-14H2,1-3H3
• InChIKey: CQNOVVGZRKPYNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8397875
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.174913
• LogD (pH = 7.4): -0.41668773
• Log P: 0.6646875
• 摩尔折射率: 107.6536 cm^3
• 极化性: 40.57807 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -1.06
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 8