N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 682630
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H25N3O2/c25-21(23-19-7-6-17-4-1-5-18(17)13-19)24-11-8-20(9-12-24)26-15-16-3-2-10-22-14-16/h2-3,6-7,10,13-14,20H,1,4-5,8-9,11-12,15H2,(H,23,25)
• InChIKey: YOKSXHZTINTABO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.746246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7402859
• LogD (pH = 7.4): 2.7996097
• Log P: 2.800435
• 摩尔折射率: 103.2035 cm^3
• 极化性: 38.843037 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.83
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4