3-(1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidin-2-yl)pyridine

• ChemBase编号: 408888
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C25H27N3O3/c29-25(28-13-4-3-9-24(28)20-8-5-12-26-16-20)23-15-22(31-27-23)17-30-21-11-10-18-6-1-2-7-19(18)14-21/h5,8,10-12,14-16,24H,1-4,6-7,9,13,17H2
• InChIKey: KOUDXYYITPCQNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.309039
• LogD (pH = 7.4): 4.3766723
• Log P: 4.377625
• 摩尔折射率: 118.7032 cm^3
• 极化性: 44.917088 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: 4.24
• LOG S: -5.77
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5