4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-[2-(prop-2-en-1-yloxy)phenyl]piperidine-1-carboxamide

• ChemBase编号: 487670
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(nnc1CO)C1CCN(C(=O)Nc2c(OCC=C)cccc2)CC1)C
• Canonical SMILES: C=CCOc1ccccc1NC(=O)N1CCC(CC1)c1nnc(n1C)CO
• InChI: InChI=1S/C19H25N5O3/c1-3-12-27-16-7-5-4-6-15(16)20-19(26)24-10-8-14(9-11-24)18-22-21-17(13-25)23(18)2/h3-7,14,25H,1,8-13H2,2H3,(H,20,26)
• InChIKey: CZBXDZWWOZOIDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-[2-(prop-2-en-1-yloxy)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-[2-(prop-2-en-1-yloxy)phenyl]piperidine-1-carboxamide
• 别名: N-[2-(allyloxy)phenyl]-4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.864991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74163693
• LogD (pH = 7.4): 0.74166465
• Log P: 0.7416793
• 摩尔折射率: 105.4645 cm^3
• 极化性: 38.717846 Å^3
• 极化表面积: 92.51 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: 2
• Log P: 0.73
• LOG S: -2.53
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6