4-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1-oxaspiro[4.5]decan-2-one

• ChemBase编号: 550156
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C1(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C22H30N2O3/c1-17-6-5-7-18(14-17)16-23-10-12-24(13-11-23)21(26)19-15-20(25)27-22(19)8-3-2-4-9-22/h5-7,14,19H,2-4,8-13,15-16H2,1H3
• InChIKey: GEZOEXLDEWIJKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1-oxaspiro[4.5]decan-2-one
• IUPAC传统名: 4-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1-oxaspiro[4.5]decan-2-one
• 别名: 4-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-1-oxaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.246775
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3896974
• LogD (pH = 7.4): 2.8065805
• Log P: 2.9766662
• 摩尔折射率: 104.6173 cm^3
• 极化性: 41.02681 Å^3
• 极化表面积: 49.85 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: 2.55
• LOG S: -4.08
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3