[(3S,5R)-1-(1-benzofuran-5-ylmethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 648905
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C[C@H](C[C@@H](C1)CO)CN(CCOC)C)Cc1cc2c(occ2)cc1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@H](C1)CO)Cc1ccc2c(c1)cco2)C
• InChI: InChI=1S/C20H30N2O3/c1-21(6-8-24-2)11-17-9-18(15-23)14-22(13-17)12-16-3-4-20-19(10-16)5-7-25-20/h3-5,7,10,17-18,23H,6,8-9,11-15H2,1-2H3/t17-,18+/m1/s1
• InChIKey: UMTQJSMBMJAHDW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(1-benzofuran-5-ylmethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(1-benzofuran-5-ylmethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-(1-benzofuran-5-ylmethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.79694
• LogD (pH = 7.4): -1.0862006
• Log P: 1.525605
• 摩尔折射率: 100.9571 cm^3
• 极化性: 40.449028 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.39
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 8