4-(1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidin-4-yl)pyridine

• ChemBase编号: 562302
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C25H27N3O3/c29-25(28-13-9-20(10-14-28)19-7-11-26-12-8-19)24-16-23(31-27-24)17-30-22-6-5-18-3-1-2-4-21(18)15-22/h5-8,11-12,15-16,20H,1-4,9-10,13-14,17H2
• InChIKey: IBBUHAYQKNXTQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidin-4-yl)pyridine
• IUPAC传统名: 4-(1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidin-4-yl)pyridine
• 别名: 4-[1-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8990664
• LogD (pH = 7.4): 4.012492
• Log P: 4.014208
• 摩尔折射率: 119.064 cm^3
• 极化性: 44.91899 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: 3.47
• LOG S: -6.01
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5