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

• ChemBase编号: 369090
• 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(cc(c(c2)OC)OC)OC)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1cc(OC)c(cc1OC)OC)CC
• InChI: InChI=1S/C22H33N5O4/c1-6-26(7-2)22(28)18-15-27(24-23-18)17-8-10-25(11-9-17)14-16-12-20(30-4)21(31-5)13-19(16)29-3/h12-13,15,17H,6-11,14H2,1-5H3
• InChIKey: ZVZXLCVLLXNMEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.34964186
• LogD (pH = 7.4): 1.3094785
• Log P: 1.6959541
• 摩尔折射率: 130.7687 cm^3
• 极化性: 45.413902 Å^3
• 极化表面积: 81.95 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: 0
• Log P: 2.6
• LOG S: -2.47
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 4