N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-(pyridin-2-yl)acetamide

• ChemBase编号: 715638
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CNC(=O)Cc2ncccc2)CC1
• Canonical SMILES: O=C(Cc1ccccn1)NCC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O/c26-22(15-20-7-3-4-10-23-20)24-16-17-8-11-25(12-9-17)21-13-18-5-1-2-6-19(18)14-21/h1-7,10,17,21H,8-9,11-16H2,(H,24,26)
• InChIKey: ZXJXNVXKQOJASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-(pyridin-2-yl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-pyridin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.629771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.64412904
• LogD (pH = 7.4): 0.56930834
• Log P: 2.7961023
• 摩尔折射率: 104.1721 cm^3
• 极化性: 40.41458 Å^3
• 极化表面积: 45.23 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: 2.18
• LOG S: -2.31
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5