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

• ChemBase编号: 398770
• 分子式: C21H31N5O4
• 平均质量: 417.50194
• 单一同位素质量: 417.2376045
• SMILES: c1(nnn(c1)C1CN(Cc2c(c(c(cc2)OC)OC)OC)CCC1)C(=O)NC(C)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCCC(C1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H31N5O4/c1-14(2)22-21(27)17-13-26(24-23-17)16-7-6-10-25(12-16)11-15-8-9-18(28-3)20(30-5)19(15)29-4/h8-9,13-14,16H,6-7,10-12H2,1-5H3,(H,22,27)
• InChIKey: GCYSGKHFJPLMNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.841074
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.20171353
• LogD (pH = 7.4): 1.740441
• Log P: 1.9894481
• 摩尔折射率: 125.3214 cm^3
• 极化性: 43.581264 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: -3.79
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 4