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

• ChemBase编号: 356025
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C1(C(=O)NCc2c(cncc2)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCc1ccncc1C
• InChI: InChI=1S/C22H27N3O/c1-17-15-23-10-9-20(17)16-24-21(26)22(25-11-5-2-6-12-25)13-18-7-3-4-8-19(18)14-22/h3-4,7-10,15H,2,5-6,11-14,16H2,1H3,(H,24,26)
• InChIKey: DLGNPXIMPABRMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.239535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42142883
• LogD (pH = 7.4): 2.4033315
• Log P: 3.2964115
• 摩尔折射率: 104.8177 cm^3
• 极化性: 40.490486 Å^3
• 极化表面积: 45.23 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: 3.13
• LOG S: -3.86
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4