1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 823003
• 分子式: C22H25ClN4O3
• 平均质量: 428.9119
• 单一同位素质量: 428.16151836
• SMILES: c1(nc(c(o1)C)CN1C(CCn2nccc2)CCCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1CCn1cccn1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H25ClN4O3/c1-15-19(13-26-8-3-2-5-16(26)6-10-27-9-4-7-24-27)25-22(30-15)17-11-20-21(12-18(17)23)29-14-28-20/h4,7,9,11-12,16H,2-3,5-6,8,10,13-14H2,1H3
• InChIKey: NIWIBCLDRHIBOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.85690725
• LogD (pH = 7.4): 2.6277735
• Log P: 3.5892894
• 摩尔折射率: 135.2809 cm^3
• 极化性: 44.56708 Å^3
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.15
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 6