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

• ChemBase编号: 731208
• 分子式: C21H23ClN4O3
• 平均质量: 414.88532
• 单一同位素质量: 414.1458683
• SMILES: c1(nc(c(o1)C)CN1C(c2n(ccn2)C)CCCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1nccn1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H23ClN4O3/c1-13-16(11-26-7-4-3-5-17(26)20-23-6-8-25(20)2)24-21(29-13)14-9-18-19(10-15(14)22)28-12-27-18/h6,8-10,17H,3-5,7,11-12H2,1-2H3
• InChIKey: IVJCCYSQBKLGHJ-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-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1-methylimidazol-2-yl)piperidine
• 别名: 1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.390724
• LogD (pH = 7.4): 3.3098671
• Log P: 3.3547835
• 摩尔折射率: 119.2893 cm^3
• 极化性: 42.73426 Å^3
• 极化表面积: 65.55 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: 7
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.34
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 4