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

• ChemBase编号: 741945
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C1(C(=O)N(CCn2cncc2)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N1CCCCC1)CCn1cncc1
• InChI: InChI=1S/C21H28N4O/c1-23(13-14-24-12-9-22-17-24)20(26)21(25-10-5-2-6-11-25)15-18-7-3-4-8-19(18)16-21/h3-4,7-9,12,17H,2,5-6,10-11,13-16H2,1H3
• InChIKey: RAMKHHLGZLEZIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9687777
• LogD (pH = 7.4): 1.2528194
• Log P: 2.4067924
• 摩尔折射率: 104.158 cm^3
• 极化性: 40.112576 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5