N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 663733
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2cc3c(non3)cc2)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C22H24N4O4/c1-25(12-15-7-9-18-19(11-15)24-30-23-18)22(28)17-8-10-21(27)26(14-17)13-16-5-3-4-6-20(16)29-2/h3-7,9,11,17H,8,10,12-14H2,1-2H3
• InChIKey: LGUGIBVYYJAKHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-methoxybenzyl)-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7489944
• LogD (pH = 7.4): 1.7489946
• Log P: 1.7489946
• 摩尔折射率: 111.2223 cm^3
• 极化性: 43.34655 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.02
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5