4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 319600
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(C(=O)N2CCC(CC2)CCn2nccc2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H27N3O3/c23-17-14-16(19(25-17)7-1-2-8-19)18(24)21-11-4-15(5-12-21)6-13-22-10-3-9-20-22/h3,9-10,15-16H,1-2,4-8,11-14H2
• InChIKey: RFGJQKMSYVHLPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.267641
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5119051
• LogD (pH = 7.4): 1.5120399
• Log P: 1.5120416
• 摩尔折射率: 104.2328 cm^3
• 极化性: 36.336777 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.58
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4