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

• ChemBase编号: 769207
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C1(C(=O)N2CCC(CC2)OCc2cnccc2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H26N2O4/c23-18-12-17(20(26-18)7-1-2-8-20)19(24)22-10-5-16(6-11-22)25-14-15-4-3-9-21-13-15/h3-4,9,13,16-17H,1-2,5-8,10-12,14H2
• InChIKey: ZSTUFELATWSLFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.26626
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.85492074
• LogD (pH = 7.4): 0.9142448
• Log P: 0.9150702
• 摩尔折射率: 95.2436 cm^3
• 极化性: 37.55538 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -1.23
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 4