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

• ChemBase编号: 548940
• 分子式: C22H33N5O4
• 平均质量: 431.52852
• 单一同位素质量: 431.25325456
• SMILES: c1(nnn(c1)C1CCN(Cc2c(c(c(cc2)OC)OC)OC)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C22H33N5O4/c1-15(2)12-23-22(28)18-14-27(25-24-18)17-8-10-26(11-9-17)13-16-6-7-19(29-3)21(31-5)20(16)30-4/h6-7,14-15,17H,8-13H2,1-5H3,(H,23,28)
• InChIKey: OHTSUSLOIIPSDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722028
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.07403824
• LogD (pH = 7.4): 1.5968139
• Log P: 2.0029655
• 摩尔折射率: 130.119 cm^3
• 极化性: 45.41637 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.21
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5