1-(3-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 717196
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(C(=O)CC)CCC1)C
• Canonical SMILES: CCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C17H29N5O2/c1-3-16(24)22-8-4-5-13(11-22)17-19-18-15(20(17)2)12-21-9-6-14(23)7-10-21/h13-14,23H,3-12H2,1-2H3
• InChIKey: AXLZKTKSBFMUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 1-(3-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• 别名: 1-{[4-methyl-5-(1-propionylpiperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8000118
• LogD (pH = 7.4): -0.8970395
• Log P: -0.8563488
• 摩尔折射率: 94.6308 cm^3
• 极化性: 35.723118 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.64
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4