3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2,3-dihydro-1H-inden-1-yl)benzamide

• ChemBase编号: 574709
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: C(=O)(NC1c2c(CC1)cccc2)c1cc(OC2CCN(CC2)C2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C1CCCC1)NC1CCc2c1cccc2
• InChI: InChI=1S/C26H32N2O2/c29-26(27-25-13-12-19-6-1-4-11-24(19)25)20-7-5-10-23(18-20)30-22-14-16-28(17-15-22)21-8-2-3-9-21/h1,4-7,10-11,18,21-22,25H,2-3,8-9,12-17H2,(H,27,29)
• InChIKey: AJNNESWKCLLMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2,3-dihydro-1H-inden-1-yl)benzamide
• IUPAC传统名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2,3-dihydro-1H-inden-1-yl)benzamide
• 别名: 3-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(2,3-dihydro-1H-inden-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.659204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1573464
• LogD (pH = 7.4): 2.449668
• Log P: 4.5400963
• 摩尔折射率: 120.554 cm^3
• 极化性: 46.71924 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.71
• LOG S: -6.12
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5