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

• ChemBase编号: 545158
• 分子式: C23H35N5O3
• 平均质量: 429.5557
• 单一同位素质量: 429.27399001
• SMILES: c1(nnn(c1)C1CCN(C(Cc2cc(c(cc2)OC)OC)C)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1cc(ccc1OC)CC(N1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C)C
• InChI: InChI=1S/C23H35N5O3/c1-16(2)14-24-23(29)20-15-28(26-25-20)19-8-10-27(11-9-19)17(3)12-18-6-7-21(30-4)22(13-18)31-5/h6-7,13,15-17,19H,8-12,14H2,1-5H3,(H,24,29)
• InChIKey: AGLPFSFOWYCAQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18165971
• LogD (pH = 7.4): 1.5138446
• Log P: 2.8658729
• 摩尔折射率: 132.8296 cm^3
• 极化性: 46.482403 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 2.31
• LOG S: -4.14
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6