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

• ChemBase编号: 836944
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(c2ncc(cc2)C)(CCN(CC2Cc3c(OCC2)cccc3)CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H28N2O2/c1-17-6-7-21(23-15-17)22(25)9-11-24(12-10-22)16-18-8-13-26-20-5-3-2-4-19(20)14-18/h2-7,15,18,25H,8-14,16H2,1H3
• InChIKey: WJZMLSZCDSTEHW-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-benzoxepin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30441394
• LogD (pH = 7.4): 1.1336625
• Log P: 3.0295417
• 摩尔折射率: 103.8987 cm^3
• 极化性: 40.49631 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: 2.54
• LOG S: -2.93
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3