2-(3-phenylpropyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,3-benzoxazole

• ChemBase编号: 406044
• 分子式: C27H27N3O3
• 平均质量: 441.52158
• 单一同位素质量: 441.20524174
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N1CCC(CC1)Oc1cnccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C27H27N3O3/c31-27(30-16-13-22(14-17-30)32-23-9-5-15-28-19-23)21-11-12-25-24(18-21)29-26(33-25)10-4-8-20-6-2-1-3-7-20/h1-3,5-7,9,11-12,15,18-19,22H,4,8,10,13-14,16-17H2
• InChIKey: DUDAKHOGDKJKDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenylpropyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,3-benzoxazole
• IUPAC传统名: 2-(3-phenylpropyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,3-benzoxazole
• 别名: 2-(3-phenylpropyl)-5-{[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): 3.8306959
• LogD (pH = 7.4): 3.897991
• Log P: 3.8989384
• 摩尔折射率: 125.7868 cm^3
• 极化性: 49.48187 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -6.16
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7