3-methyl-3-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]piperidine

• ChemBase编号: 409652
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(noc2CCN(C(=O)C2(CNCCC2)C)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C1(C)CCCNC1)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H25N3O2/c1-23(11-5-12-24-15-23)22(27)26-13-10-20-19(14-26)21(25-28-20)18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9,24H,5,10-15H2,1H3
• InChIKey: LSLZNMSGNWSGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]piperidine
• IUPAC传统名: 3-methyl-3-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]piperidine
• 别名: 5-[(3-methylpiperidin-3-yl)carbonyl]-3-(1-naphthyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12677576
• LogD (pH = 7.4): 0.76856905
• Log P: 3.0753226
• 摩尔折射率: 109.6044 cm^3
• 极化性: 44.512 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.58
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 2