4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-yl}-1-[(3-methylphenyl)methyl]piperidin-4-ol

• ChemBase编号: 659951
• 分子式: C28H34N2O4
• 平均质量: 462.58056
• 单一同位素质量: 462.25185758
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)oc2c(c1)cc(C1(CCN(Cc3cc(ccc3)C)CC1)O)cc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C28H34N2O4/c1-19-5-4-6-22(13-19)18-29-11-9-28(32,10-12-29)24-7-8-25-23(14-24)15-26(34-25)27(31)30-16-20(2)33-21(3)17-30/h4-8,13-15,20-21,32H,9-12,16-18H2,1-3H3/t20-,21+
• InChIKey: ZZQGPGCEWIHZHD-OYRHEFFESA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-yl}-1-[(3-methylphenyl)methyl]piperidin-4-ol
• IUPAC传统名: 4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-yl}-1-[(3-methylphenyl)methyl]piperidin-4-ol
• 别名: 4-(2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-benzofuran-5-yl)-1-(3-methylbenzyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.916955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2717111
• LogD (pH = 7.4): 1.931141
• Log P: 3.386132
• 摩尔折射率: 133.3709 cm^3
• 极化性: 52.38059 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -6.19
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4