4-(pyridin-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 417137
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C1(c2cnccc2)(CCN(CC2Cc3c(OCC2)cccc3)CC1)O
• Canonical SMILES: OC1(CCN(CC1)CC1CCOc2c(C1)cccc2)c1cccnc1
• InChI: InChI=1S/C21H26N2O2/c24-21(19-5-3-10-22-15-19)8-11-23(12-9-21)16-17-7-13-25-20-6-2-1-4-18(20)14-17/h1-6,10,15,17,24H,7-9,11-14,16H2
• InChIKey: XXDGOXJTKYJDAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 4-(pyridin-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol
• 别名: 4-pyridin-3-yl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.7872925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.224227
• LogD (pH = 7.4): 0.22307162
• Log P: 2.1302702
• 摩尔折射率: 99.2295 cm^3
• 极化性: 38.72883 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.44
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3