3-butyl-4-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-1-methylpiperazin-2-one

• ChemBase编号: 442019
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)c2cc3c(cc2OC)CCC3)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cc2CCCc2cc1OC
• InChI: InChI=1S/C20H28N2O3/c1-4-5-9-17-20(24)21(2)10-11-22(17)19(23)16-12-14-7-6-8-15(14)13-18(16)25-3/h12-13,17H,4-11H2,1-3H3
• InChIKey: BRASTQYDFGPGLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.088924
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0485444
• LogD (pH = 7.4): 3.0485444
• Log P: 3.0485444
• 摩尔折射率: 98.2253 cm^3
• 极化性: 37.37815 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.85
• LOG S: -4.15
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5