2-[2-(1H-pyrazol-1-yl)ethyl]-1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidine

• ChemBase编号: 325718
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C25H30N4O3/c30-25(29-14-4-3-8-21(29)11-15-28-13-5-12-26-28)24-17-23(32-27-24)18-31-22-10-9-19-6-1-2-7-20(19)16-22/h5,9-10,12-13,16-17,21H,1-4,6-8,11,14-15,18H2
• InChIKey: ZVDVJZUTPOGOQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-pyrazol-1-yl)ethyl]-1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidine
• IUPAC传统名: 2-[2-(pyrazol-1-yl)ethyl]-1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidine
• 别名: 2-[2-(1H-pyrazol-1-yl)ethyl]-1-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1602287
• LogD (pH = 7.4): 4.160363
• Log P: 4.160365
• 摩尔折射率: 134.1053 cm^3
• 极化性: 46.320026 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.09
• LOG S: -6.14
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7