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

• ChemBase编号: 786393
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1c(oc2c1ccc(C(=O)N1CCC(CC1)OCc1cnccc1)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C25H29N3O3/c29-25(28-13-10-21(11-14-28)30-17-18-5-4-12-26-16-18)20-8-9-22-23(15-20)31-24(27-22)19-6-2-1-3-7-19/h4-5,8-9,12,15-16,19,21H,1-3,6-7,10-11,13-14,17H2
• InChIKey: SIQRLTDENZXGSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-6-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-benzoxazole
• IUPAC传统名: 2-cyclohexyl-6-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-benzoxazole
• 别名: 2-cyclohexyl-6-{[4-(3-pyridinylmethoxy)-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): 3.2622592
• LogD (pH = 7.4): 3.3215861
• Log P: 3.3224115
• 摩尔折射率: 118.169 cm^3
• 极化性: 46.603798 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: 2.86
• LOG S: -5.64
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5