N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 349583
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(C/C=C/c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-23(12-6-10-16-7-3-2-4-8-16)19(25)18-15-24(22-21-18)14-17-9-5-11-20-13-17/h2-4,6-8,10,15,17,20H,5,9,11-14H2,1H3/b10-6+
• InChIKey: KFPIWLNMAUHNHB-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0466595
• LogD (pH = 7.4): -0.5758538
• Log P: 2.1843772
• 摩尔折射率: 111.625 cm^3
• 极化性: 37.66095 Å^3
• 极化表面积: 63.05 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: 0.99
• LOG S: -2.52
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6