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

• ChemBase编号: 787372
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)C(=O)N(CC)CC)CCC2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)c1cc2ccccc2oc1=O)CC
• InChI: InChI=1S/C23H27N5O4/c1-3-26(4-2)22(30)19-15-28(25-24-19)14-16-8-7-11-27(13-16)21(29)18-12-17-9-5-6-10-20(17)32-23(18)31/h5-6,9-10,12,15-16H,3-4,7-8,11,13-14H2,1-2H3
• InChIKey: RUBPEFBCQROOHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[1-(2-oxo-2H-chromene-3-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[1-(2-oxochromene-3-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-({1-[(2-oxo-2H-chromen-3-yl)carbonyl]-3-piperidinyl}methyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7674947
• LogD (pH = 7.4): 1.767495
• Log P: 1.767495
• 摩尔折射率: 130.7361 cm^3
• 极化性: 44.853653 Å^3
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.74
• 极化表面积: 101.54 Å^2
• 可自由旋转的化学键: 4