1-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 528075
• 分子式: C19H24ClN5O2
• 平均质量: 389.87916
• 单一同位素质量: 389.16185271
• SMILES: c1(nnn(c1)C1CCN(C/C(=C/c2ccccc2)/Cl)CC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCN(CC1)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C19H24ClN5O2/c20-16(12-15-4-2-1-3-5-15)13-24-9-6-17(7-10-24)25-14-18(22-23-25)19(27)21-8-11-26/h1-5,12,14,17,26H,6-11,13H2,(H,21,27)/b16-12-
• InChIKey: AUGJRJFJMCPZLN-VBKFSLOCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-(2-hydroxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-piperidinyl}-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.695598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16986632
• LogD (pH = 7.4): 1.2276391
• Log P: 1.3882527
• 摩尔折射率: 118.3123 cm^3
• 极化性: 40.141502 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.04
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7