1-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-1,2,3,4,5,6,7,8-octahydroquinolin-2-one

• ChemBase编号: 373853
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C2=C(CCC1=O)CCCC2)CC(=O)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)CN1C(=O)CCC2=C1CCCC2
• InChI: InChI=1S/C19H30N2O3/c1-2-12-24-16-7-5-11-20(13-16)19(23)14-21-17-8-4-3-6-15(17)9-10-18(21)22/h16H,2-14H2,1H3
• InChIKey: NJHNRDBIZFHNJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-1,2,3,4,5,6,7,8-octahydroquinolin-2-one
• IUPAC传统名: 1-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydroquinolin-2-one
• 别名: 1-[2-oxo-2-(3-propoxy-1-piperidinyl)ethyl]-3,4,5,6,7,8-hexahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 17.271528
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3359925
• LogD (pH = 7.4): 1.3359925
• Log P: 1.3359925
• 摩尔折射率: 94.5001 cm^3
• 极化性: 36.41353 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: 3.25
• LOG S: -4.41
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5