[(3S,5R)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 331550
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C[C@@H](CN2CCCC2)C[C@@H](C1)CO)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C22H34N2O2/c1-22(2)11-20-10-17(5-6-21(20)26-22)12-24-14-18(9-19(15-24)16-25)13-23-7-3-4-8-23/h5-6,10,18-19,25H,3-4,7-9,11-16H2,1-2H3/t18-,19+/m1/s1
• InChIKey: DAZMDSYEGWNWQB-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9336648
• LogD (pH = 7.4): -0.613991
• Log P: 2.3986235
• 摩尔折射率: 107.4433 cm^3
• 极化性: 41.883305 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.17
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5