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

• ChemBase编号: 492459
• 分子式: C21H25ClN4O
• 平均质量: 384.9024
• 单一同位素质量: 384.17168912
• SMILES: c1(nc(c(o1)C)CN1C(CCn2cncc2)CCCC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1CCn1cncc1)c1ccccc1Cl
• InChI: InChI=1S/C21H25ClN4O/c1-16-20(24-21(27-16)18-7-2-3-8-19(18)22)14-26-11-5-4-6-17(26)9-12-25-13-10-23-15-25/h2-3,7-8,10,13,15,17H,4-6,9,11-12,14H2,1H3
• InChIKey: UOXVWZASDOIPRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-[2-(1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-[2-(imidazol-1-yl)ethyl]piperidine
• 别名: 1-{[2-(2-chlorophenyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.60731435
• LogD (pH = 7.4): 2.5679774
• Log P: 3.6434019
• 摩尔折射率: 118.4621 cm^3
• 极化性: 42.08473 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.8
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6