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

• ChemBase编号: 824559
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)C1CN(C/C(=C/c2ccccc2)/C)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C21H29N5O2/c1-17(13-18-7-3-2-4-8-18)14-25-11-5-9-19(15-25)26-16-20(23-24-26)21(28)22-10-6-12-27/h2-4,7-8,13,16,19,27H,5-6,9-12,14-15H2,1H3,(H,22,28)/b17-13+
• InChIKey: ZSVVRFBKTZUWDW-GHRIWEEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.90604734
• LogD (pH = 7.4): 0.85532296
• Log P: 1.9122136
• 摩尔折射率: 122.5227 cm^3
• 极化性: 41.965847 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: 1.96
• LOG S: -4.34
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8