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

• ChemBase编号: 619972
• 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(CCn2cncc2)CCCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1CCn1cncc1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H25ClN4O3/c1-15-19(12-27-7-3-2-4-16(27)5-8-26-9-6-24-13-26)25-22(30-15)17-10-20-21(11-18(17)23)29-14-28-20/h6,9-11,13,16H,2-5,7-8,12,14H2,1H3
• InChIKey: UHVNZKDWXXSJST-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-imidazol-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-(imidazol-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-imidazol-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): 0.2646295
• LogD (pH = 7.4): 2.226368
• Log P: 3.2666354
• 摩尔折射率: 124.229 cm^3
• 极化性: 44.57285 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: 3.41
• LOG S: -2.81
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 6