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

• ChemBase编号: 724851
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(c(nn1)CO)c1ccccc1)CC1CCN(C(=O)NCC=C)CC1
• Canonical SMILES: C=CCNC(=O)N1CCC(CC1)Cc1nnc(n1c1ccccc1)CO
• InChI: InChI=1S/C19H25N5O2/c1-2-10-20-19(26)23-11-8-15(9-12-23)13-17-21-22-18(14-25)24(17)16-6-4-3-5-7-16/h2-7,15,25H,1,8-14H2,(H,20,26)
• InChIKey: HUKFWDNAIFVGPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.757286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72819614
• LogD (pH = 7.4): 0.72834
• Log P: 0.72834206
• 摩尔折射率: 112.1149 cm^3
• 极化性: 38.70379 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 0.58
• LOG S: -2.28
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6