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

• ChemBase编号: 590429
• 分子式: C20H26ClN5O2
• 平均质量: 403.90574
• 单一同位素质量: 403.17750278
• SMILES: c1(nnn(c1)C1CN(C/C(=C/c2ccccc2)/Cl)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C20H26ClN5O2/c21-17(12-16-6-2-1-3-7-16)13-25-10-4-8-18(14-25)26-15-19(23-24-26)20(28)22-9-5-11-27/h1-3,6-7,12,15,18,27H,4-5,8-11,13-14H2,(H,22,28)/b17-12-
• InChIKey: USMWXQXJMZRFTC-ATVHPVEESA-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-3-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-3-yl}-N-(3-hydroxypropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-3-piperidinyl}-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43681872
• LogD (pH = 7.4): 1.7717026
• Log P: 1.9056154
• 摩尔折射率: 122.9569 cm^3
• 极化性: 41.97675 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: 3.03
• LOG S: -4.43
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8