[(3R,5R)-1-(7-methyl-1-benzofuran-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 384203
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C21H28N2O3/c1-15-5-4-6-18-10-19(26-20(15)18)21(25)23-12-16(9-17(13-23)14-24)11-22-7-2-3-8-22/h4-6,10,16-17,24H,2-3,7-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: KYRUWQALYJIRQA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(7-methyl-1-benzofuran-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(7-methyl-1-benzofuran-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(7-methyl-1-benzofuran-2-yl)carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6027935
• LogD (pH = 7.4): -0.27767476
• Log P: 1.7683961
• 摩尔折射率: 102.7024 cm^3
• 极化性: 40.257324 Å^3
• 极化表面积: 56.92 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: 1.03
• LOG S: -3.83
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4