1-[1-(2-cyclohexyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-3-methylbutan-1-ol

• ChemBase编号: 843282
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: n1c(oc2c1ccc(C(=O)N1CCC(C(CC(C)C)O)CC1)c2)C1CCCCC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1ccc2c(c1)oc(n2)C1CCCCC1)O)C
• InChI: InChI=1S/C24H34N2O3/c1-16(2)14-21(27)17-10-12-26(13-11-17)24(28)19-8-9-20-22(15-19)29-23(25-20)18-6-4-3-5-7-18/h8-9,15-18,21,27H,3-7,10-14H2,1-2H3
• InChIKey: FJBLYSKCNLNUSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-cyclohexyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-3-methylbutan-1-ol
• IUPAC传统名: 1-[1-(2-cyclohexyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-3-methylbutan-1-ol
• 别名: 1-{1-[(2-cyclohexyl-1,3-benzoxazol-6-yl)carbonyl]-4-piperidinyl}-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.303767
• LogD (pH = 7.4): 4.30377
• Log P: 4.30377
• 摩尔折射率: 113.8725 cm^3
• 极化性: 45.207592 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -6.41
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4