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

• ChemBase编号: 337344
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1nc(cn1CC1CN(C(=O)CCC2(CC2)C)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)C(=O)CCC1(C)CC1
• InChI: InChI=1S/C16H26N4O2/c1-16(6-7-16)5-4-15(22)19-8-2-3-13(9-19)10-20-11-14(12-21)17-18-20/h11,13,21H,2-10,12H2,1H3
• InChIKey: SXRLXHATWUVODV-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-(1-methylcyclopropyl)propan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-(1-methylcyclopropyl)propan-1-one
• 别名: [1-({1-[3-(1-methylcyclopropyl)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): 0.8032213
• LogD (pH = 7.4): 0.80322343
• Log P: 0.8032236
• 摩尔折射率: 95.104 cm^3
• 极化性: 32.431705 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: 0.3
• LOG S: -3.0
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6