N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-cyclopentyl-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 439655
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(CC(C(=O)N(Cc2cc3c(non3)cc2)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C19H24N4O3/c1-22(11-13-6-8-16-17(10-13)21-26-20-16)19(25)14-7-9-18(24)23(12-14)15-4-2-3-5-15/h6,8,10,14-15H,2-5,7,9,11-12H2,1H3
• InChIKey: NNKPELNBKWVDCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5368942
• LogD (pH = 7.4): 1.5368946
• Log P: 1.5368946
• 摩尔折射率: 96.5597 cm^3
• 极化性: 37.877766 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.26
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4