{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 503528
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: O1c2c(CC1(C)C)cc(CN1CCC(C(c3ncccc3)O)CC1)cc2
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C22H28N2O2/c1-22(2)14-18-13-16(6-7-20(18)26-22)15-24-11-8-17(9-12-24)21(25)19-5-3-4-10-23-19/h3-7,10,13,17,21,25H,8-9,11-12,14-15H2,1-2H3
• InChIKey: RTKQLTPNESRPNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: {1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• 别名: {1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.552055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3201743
• LogD (pH = 7.4): 2.1209967
• Log P: 3.0729008
• 摩尔折射率: 103.6516 cm^3
• 极化性: 40.567776 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -1.78
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4