1-{1-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 747350
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(nnn(c1)C1CCN(C(Cc2cc(c(cc2)O)OC)C)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1cc(ccc1O)CC(N1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C)C
• InChI: InChI=1S/C22H33N5O3/c1-15(2)13-23-22(29)19-14-27(25-24-19)18-7-9-26(10-8-18)16(3)11-17-5-6-20(28)21(12-17)30-4/h5-6,12,14-16,18,28H,7-11,13H2,1-4H3,(H,23,29)
• InChIKey: KJTMDWVMUNTXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperidin-4-yl}-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[2-(4-hydroxy-3-methoxyphenyl)-1-methylethyl]-4-piperidinyl}-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.232677
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3322877
• LogD (pH = 7.4): 1.3598664
• Log P: 2.4960926
• 摩尔折射率: 128.3473 cm^3
• 极化性: 44.573734 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: 1.83
• LOG S: -4.17
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6