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

• ChemBase编号: 430975
• 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)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C20H26ClN5O2/c21-17(13-16-5-2-1-3-6-16)14-25-10-7-18(8-11-25)26-15-19(23-24-26)20(28)22-9-4-12-27/h1-3,5-6,13,15,18,27H,4,7-12,14H2,(H,22,28)/b17-13-
• InChIKey: SPBVTPVJMNWNOO-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-piperidinyl}-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.724221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10998388
• LogD (pH = 7.4): 1.2875751
• Log P: 1.4482125
• 摩尔折射率: 123.1777 cm^3
• 极化性: 41.9768 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.4
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8