2-(piperidin-1-yl)-N-[1-(pyridin-3-yl)propan-2-yl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 423758
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C1(C(=O)NC(Cc2cnccc2)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: CC(NC(=O)C1(Cc2c(C1)cccc2)N1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C23H29N3O/c1-18(14-19-8-7-11-24-17-19)25-22(27)23(26-12-5-2-6-13-26)15-20-9-3-4-10-21(20)16-23/h3-4,7-11,17-18H,2,5-6,12-16H2,1H3,(H,25,27)
• InChIKey: RXTHMUBTBCDKIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.318587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64185196
• LogD (pH = 7.4): 2.4891334
• Log P: 3.4882264
• 摩尔折射率: 108.9503 cm^3
• 极化性: 42.415928 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: 3.2
• LOG S: -3.75
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5