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

• ChemBase编号: 608423
• 分子式: C20H26ClN5O2
• 平均质量: 403.90574
• 单一同位素质量: 403.17750278
• SMILES: c1(nnn(c1)C1CCN(C/C(=C/c2ccccc2)/Cl)CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)C/C(=C/c1ccccc1)/Cl)C
• InChI: InChI=1S/C20H26ClN5O2/c1-24(11-12-27)20(28)19-15-26(23-22-19)18-7-9-25(10-8-18)14-17(21)13-16-5-3-2-4-6-16/h2-6,13,15,18,27H,7-12,14H2,1H3/b17-13-
• InChIKey: VZHAHCKFYGRQAO-LGMDPLHJSA-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)-N-methyl-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)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-piperidinyl}-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.054619715
• LogD (pH = 7.4): 1.4515944
• Log P: 1.6119288
• 摩尔折射率: 123.209 cm^3
• 极化性: 41.97669 Å^3
• 极化表面积: 74.49 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: 1
• Log P: 2.57
• LOG S: -3.74
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7