N-(propan-2-yl)-1-{1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 590226
• 分子式: C21H31N5O4
• 平均质量: 417.50194
• 单一同位素质量: 417.2376045
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(c(c2)OC)OC)OC)CCC1)C(=O)NC(C)C
• Canonical SMILES: COc1cc(CN2CCCC(C2)n2nnc(c2)C(=O)NC(C)C)cc(c1OC)OC
• InChI: InChI=1S/C21H31N5O4/c1-14(2)22-21(27)17-13-26(24-23-17)16-7-6-8-25(12-16)11-15-9-18(28-3)20(30-5)19(10-15)29-4/h9-10,13-14,16H,6-8,11-12H2,1-5H3,(H,22,27)
• InChIKey: QSZYSFRNGPAFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-{1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-{1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-[1-(3,4,5-trimethoxybenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.841079
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.07248983
• LogD (pH = 7.4): 1.6768324
• Log P: 1.9894481
• 摩尔折射率: 125.3214 cm^3
• 极化性: 43.581062 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.8
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 4