1-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 526774
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2)O)OCC)CC1)C(=O)NCC(C)C
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C21H31N5O3/c1-4-29-20-11-16(5-6-19(20)27)13-25-9-7-17(8-10-25)26-14-18(23-24-26)21(28)22-12-15(2)3/h5-6,11,14-15,17,27H,4,7-10,12-13H2,1-3H3,(H,22,28)
• InChIKey: PBGCWNOTLSYTDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.914898
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.076767854
• LogD (pH = 7.4): 1.683691
• Log P: 2.2808266
• 摩尔折射率: 123.9221 cm^3
• 极化性: 42.80953 Å^3
• 极化表面积: 92.51 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: 2
• Log P: 1.72
• LOG S: -4.58
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5