1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 534100
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: c12OC(Cc2cccc1CN1CC(O)(CO)CCC1)(C)C
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C17H25NO3/c1-16(2)9-13-5-3-6-14(15(13)21-16)10-18-8-4-7-17(20,11-18)12-19/h3,5-6,19-20H,4,7-12H2,1-2H3
• InChIKey: NOHVGJDNQJWVQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
• 别名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.575174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9727561
• LogD (pH = 7.4): 0.79237264
• Log P: 1.5031407
• 摩尔折射率: 83.1159 cm^3
• 极化性: 32.48511 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 1.67
• LOG S: -1.74
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 3