2-cyclohexyl-6-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,3-benzoxazole

• ChemBase编号: 381212
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: n1c(oc2c1ccc(C(=O)N1CCC(CC1)Oc1cnccc1)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C24H27N3O3/c28-24(27-13-10-19(11-14-27)29-20-7-4-12-25-16-20)18-8-9-21-22(15-18)30-23(26-21)17-5-2-1-3-6-17/h4,7-9,12,15-17,19H,1-3,5-6,10-11,13-14H2
• InChIKey: GKRCRPYTRNIQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-6-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,3-benzoxazole
• IUPAC传统名: 2-cyclohexyl-6-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,3-benzoxazole
• 别名: 2-cyclohexyl-6-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.220719
• LogD (pH = 7.4): 3.2880158
• Log P: 3.2889636
• 摩尔折射率: 113.0651 cm^3
• 极化性: 44.752506 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -5.43
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4