4-[(4-hydroxypiperidin-1-yl)methyl]-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzamide

• ChemBase编号: 607365
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(Nc1cc2c(OC(C2)C)cc1)c1ccc(CN2CCC(CC2)O)cc1
• Canonical SMILES: OC1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C22H26N2O3/c1-15-12-18-13-19(6-7-21(18)27-15)23-22(26)17-4-2-16(3-5-17)14-24-10-8-20(25)9-11-24/h2-7,13,15,20,25H,8-12,14H2,1H3,(H,23,26)
• InChIKey: VNCIRZVRJLRGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-hydroxypiperidin-1-yl)methyl]-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzamide
• IUPAC传统名: 4-[(4-hydroxypiperidin-1-yl)methyl]-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzamide
• 别名: 4-[(4-hydroxypiperidin-1-yl)methyl]-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.10219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12582606
• LogD (pH = 7.4): 1.6436249
• Log P: 2.6233792
• 摩尔折射率: 108.0501 cm^3
• 极化性: 40.78952 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.32
• LOG S: -3.85
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4