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

• ChemBase编号: 720531
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: C1(C(=O)NCc2nc(sc2)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCc1csc(n1)C
• InChI: InChI=1S/C20H25N3OS/c1-15-22-18(14-25-15)13-21-19(24)20(23-9-5-2-6-10-23)11-16-7-3-4-8-17(16)12-20/h3-4,7-8,14H,2,5-6,9-13H2,1H3,(H,21,24)
• InChIKey: HQUCLRRGMPULQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.458651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39468113
• LogD (pH = 7.4): 2.1595497
• Log P: 2.863992
• 摩尔折射率: 101.0603 cm^3
• 极化性: 39.141445 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: 3.02
• LOG S: -4.17
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4