1-(3-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-(4-methylphenyl)propan-1-one

• ChemBase编号: 333788
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1nc(cn1CC1CN(C(=O)CCc2ccc(cc2)C)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C19H26N4O2/c1-15-4-6-16(7-5-15)8-9-19(25)22-10-2-3-17(11-22)12-23-13-18(14-24)20-21-23/h4-7,13,17,24H,2-3,8-12,14H2,1H3
• InChIKey: CANHWSHSKYLPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-(4-methylphenyl)propan-1-one
• 别名: [1-({1-[3-(4-methylphenyl)propanoyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.9048605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8825387
• LogD (pH = 7.4): 1.8825399
• Log P: 1.88254
• 摩尔折射率: 108.4177 cm^3
• 极化性: 37.131573 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.45
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6