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

• ChemBase编号: 363363
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: O1c2c(CC1(C)C)cc(CN1CC(CO)(CCC1)CCOC)cc2
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H31NO3/c1-19(2)12-17-11-16(5-6-18(17)24-19)13-21-9-4-7-20(14-21,15-22)8-10-23-3/h5-6,11,22H,4,7-10,12-15H2,1-3H3
• InChIKey: ZYWCQOGYAWBMCX-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]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47902885
• LogD (pH = 7.4): 1.2572525
• Log P: 2.4575968
• 摩尔折射率: 97.4978 cm^3
• 极化性: 38.08389 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 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: -2.79
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6