2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide

• ChemBase编号: 737135
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N1CCC(NC(=O)CC2c3c(CC2)cccc3)CC1)c1ccncc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NC1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C22H25N3O2/c26-21(15-18-6-5-16-3-1-2-4-20(16)18)24-19-9-13-25(14-10-19)22(27)17-7-11-23-12-8-17/h1-4,7-8,11-12,18-19H,5-6,9-10,13-15H2,(H,24,26)
• InChIKey: QWVDCZSMQCAGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(1-isonicotinoyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.376565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.696342
• LogD (pH = 7.4): 1.699177
• Log P: 1.6992133
• 摩尔折射率: 104.709 cm^3
• 极化性: 39.943462 Å^3
• 极化表面积: 62.3 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: 1.09
• LOG S: -2.78
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4