4-[2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carbonyl]piperazin-2-one

• ChemBase编号: 320343
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C1(C(=O)N2CC(=O)NCC2)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1)C(=O)C1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C19H25N3O2/c23-17-14-21(11-8-20-17)18(24)19(22-9-4-1-5-10-22)12-15-6-2-3-7-16(15)13-19/h2-3,6-7H,1,4-5,8-14H2,(H,20,23)
• InChIKey: XWJNEOVJEDTYEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carbonyl]piperazin-2-one
• IUPAC传统名: 4-[2-(piperidin-1-yl)-1,3-dihydroindene-2-carbonyl]piperazin-2-one
• 别名: 4-{[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.352653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2584666
• LogD (pH = 7.4): 0.5072704
• Log P: 1.2230573
• 摩尔折射率: 93.052 cm^3
• 极化性: 36.021915 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -0.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2