1-{1-[4-(4-hydroxyphenyl)butan-2-yl]piperidin-4-yl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 733543
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(nnn(c1)C1CCN(CC1)C(CCc1ccc(cc1)O)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)C(CCc1ccc(cc1)O)C
• InChI: InChI=1S/C21H31N5O3/c1-16(3-4-17-5-7-19(27)8-6-17)25-12-9-18(10-13-25)26-15-20(23-24-26)21(28)22-11-14-29-2/h5-8,15-16,18,27H,3-4,9-14H2,1-2H3,(H,22,28)
• InChIKey: WZMFEEHOVGZIOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(4-hydroxyphenyl)butan-2-yl]piperidin-4-yl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[4-(4-hydroxyphenyl)butan-2-yl]piperidin-4-yl}-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[3-(4-hydroxyphenyl)-1-methylpropyl]-4-piperidinyl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.331763
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3102691
• LogD (pH = 7.4): 0.08584075
• Log P: 1.760276
• 摩尔折射率: 123.7844 cm^3
• 极化性: 42.751976 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.37
• LOG S: -4.14
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8