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

• ChemBase编号: 570669
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C1(C(=O)N2CCC(CC2)c2ccncc2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C(C1CC(=O)OC21CCCC2)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H24N2O3/c22-17-13-16(19(24-17)7-1-2-8-19)18(23)21-11-5-15(6-12-21)14-3-9-20-10-4-14/h3-4,9-10,15-16H,1-2,5-8,11-13H2
• InChIKey: WZFMVOLHHQDCGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.267456
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3854584
• LogD (pH = 7.4): 1.4988842
• Log P: 1.5006001
• 摩尔折射率: 88.9411 cm^3
• 极化性: 35.008167 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.28
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 2