N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 777374
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(C(=O)N(Cc2nnc(o2)C)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N1CCCCC1)Cc1nnc(o1)C
• InChI: InChI=1S/C20H26N4O2/c1-15-21-22-18(26-15)14-23(2)19(25)20(24-10-6-3-7-11-24)12-16-8-4-5-9-17(16)13-20/h4-5,8-9H,3,6-7,10-14H2,1-2H3
• InChIKey: OGNSLEWNZGKRJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(1-piperidinyl)-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0410588
• LogD (pH = 7.4): 0.7201406
• Log P: 1.4020095
• 摩尔折射率: 101.5234 cm^3
• 极化性: 38.327106 Å^3
• 极化表面积: 62.47 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: 1.0
• LOG S: -2.42
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4