4-(5-methylpyridin-2-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-ol

• ChemBase编号: 662769
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O3/c1-16-6-7-20(23-15-16)22(26)9-11-24(12-10-22)21(25)18-8-13-27-19-5-3-2-4-17(19)14-18/h2-7,15,18,26H,8-14H2,1H3
• InChIKey: ORVMFQFMLPEYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.3975935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1370647
• LogD (pH = 7.4): 2.2539217
• Log P: 2.255655
• 摩尔折射率: 103.6271 cm^3
• 极化性: 40.24409 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.87
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2