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

• ChemBase编号: 347404
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)C1CN(C/C=C/c2ccc(cc2)OC)CCC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCCN(C1)C/C=C/c1ccc(cc1)OC)C
• InChI: InChI=1S/C21H29N5O3/c1-24(13-14-27)21(28)20-16-26(23-22-20)18-6-4-12-25(15-18)11-3-5-17-7-9-19(29-2)10-8-17/h3,5,7-10,16,18,27H,4,6,11-15H2,1-2H3/b5-3+
• InChIKey: ILXGDDJCDPXGGH-HWKANZROSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.82306296
• LogD (pH = 7.4): 0.9443226
• Log P: 1.6748973
• 摩尔折射率: 124.7352 cm^3
• 极化性: 42.653034 Å^3
• 极化表面积: 83.72 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: 7
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.03
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7