N-methyl-2-(piperidin-1-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 751048
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C1(C(=O)N(Cc2cnccc2)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O/c1-24(17-18-8-7-11-23-16-18)21(26)22(25-12-5-2-6-13-25)14-19-9-3-4-10-20(19)15-22/h3-4,7-11,16H,2,5-6,12-15,17H2,1H3
• InChIKey: KWBBCUGDOLWROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(piperidin-1-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-methyl-2-(piperidin-1-yl)-N-(pyridin-3-ylmethyl)-1,3-dihydroindene-2-carboxamide
• 别名: N-methyl-2-(1-piperidinyl)-N-(3-pyridinylmethyl)-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18196914
• LogD (pH = 7.4): 1.9883742
• Log P: 3.0066662
• 摩尔折射率: 104.6732 cm^3
• 极化性: 40.568905 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.93
• LOG S: -3.0
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4