5-({3-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline

• ChemBase编号: 446998
• 分子式: C26H25N3O3
• 平均质量: 427.495
• 单一同位素质量: 427.18959168
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)CCC2)noc(c1)COc1c2c(cncc2)ccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C26H25N3O3/c1-18-6-2-3-9-22(18)20-8-5-13-29(16-20)26(30)24-14-21(32-28-24)17-31-25-10-4-7-19-15-27-12-11-23(19)25/h2-4,6-7,9-12,14-15,20H,5,8,13,16-17H2,1H3
• InChIKey: WEVYKDBVBFCILB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline
• IUPAC传统名: 5-({3-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline
• 别名: 5-[(3-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-5-isoxazolyl)methoxy]isoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.100863
• LogD (pH = 7.4): 4.1422453
• Log P: 4.1428056
• 摩尔折射率: 122.9962 cm^3
• 极化性: 47.711685 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -6.17
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5