(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 409050
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: [C@]1([C@@H](CN(Cc2oc3c(c2)cccc3)CC1)C)(C1CCOCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C20H27NO3/c1-15-13-21(9-8-20(15,22)17-6-10-23-11-7-17)14-18-12-16-4-2-3-5-19(16)24-18/h2-5,12,15,17,22H,6-11,13-14H2,1H3/t15-,20+/m1/s1
• InChIKey: PDDSROYPWKWROA-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(1-benzofuran-2-ylmethyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(1-benzofuran-2-ylmethyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(1-benzofuran-2-ylmethyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.273054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.049892
• LogD (pH = 7.4): 0.55637616
• Log P: 2.1367059
• 摩尔折射率: 94.6431 cm^3
• 极化性: 38.191948 Å^3
• 极化表面积: 45.84 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: 2.3
• LOG S: -2.56
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 3