4-[4-(3-methylphenoxy)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 700430
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: C1(C(=O)N2CCC(Oc3cc(ccc3)C)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C21H27NO4/c1-15-5-4-6-17(13-15)25-16-7-11-22(12-8-16)20(24)18-14-19(23)26-21(18)9-2-3-10-21/h4-6,13,16,18H,2-3,7-12,14H2,1H3
• InChIKey: PLQQMKSKDJPQNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methylphenoxy)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-[4-(3-methylphenoxy)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-{[4-(3-methylphenoxy)-1-piperidinyl]carbonyl}-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 18.266256
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6127157
• LogD (pH = 7.4): 2.612716
• Log P: 2.612716
• 摩尔折射率: 97.3378 cm^3
• 极化性: 38.349 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.15
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3