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

• ChemBase编号: 771432
• 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(CCn2nccc2)CCCC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1CCn1cccn1)c1ccccc1Cl
• InChI: InChI=1S/C21H25ClN4O/c1-16-20(24-21(27-16)18-8-2-3-9-19(18)22)15-25-12-5-4-7-17(25)10-14-26-13-6-11-23-26/h2-3,6,8-9,11,13,17H,4-5,7,10,12,14-15H2,1H3
• InChIKey: RVBLEKUYFGLHRB-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-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-{[2-(2-chlorophenyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2013224
• LogD (pH = 7.4): 2.969413
• Log P: 3.9660559
• 摩尔折射率: 129.514 cm^3
• 极化性: 42.078827 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: 4.09
• LOG S: -4.14
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6