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

• ChemBase编号: 733656
• 分子式: C27H31ClN2O5
• 平均质量: 498.99844
• 单一同位素质量: 498.19214978
• SMILES: c1(C(=O)N2C[C@H](O[C@H](C2)C)C)oc2c(c1)cc(C1(CCN(Cc3c(ccc(c3)Cl)O)CC1)O)cc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C27H31ClN2O5/c1-17-14-30(15-18(2)34-17)26(32)25-13-19-11-21(3-6-24(19)35-25)27(33)7-9-29(10-8-27)16-20-12-22(28)4-5-23(20)31/h3-6,11-13,17-18,31,33H,7-10,14-16H2,1-2H3/t17-,18+
• InChIKey: AOISLNMLWBSCIA-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6765814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43469194
• LogD (pH = 7.4): 2.0679631
• Log P: 2.3276749
• 摩尔折射率: 135.1154 cm^3
• 极化性: 53.079964 Å^3
• 极化表面积: 86.38 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: 6
• 质子供体: 2
• Log P: 3.51
• LOG S: -6.1
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 4