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

• ChemBase编号: 636315
• 分子式: C27H30F2N2O4
• 平均质量: 484.5349064
• 单一同位素质量: 484.21736389
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)oc2c(c1)cc(C1(CCN(Cc3c(cc(cc3)F)F)CC1)O)cc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C27H30F2N2O4/c1-17-14-31(15-18(2)34-17)26(32)25-12-20-11-21(4-6-24(20)35-25)27(33)7-9-30(10-8-27)16-19-3-5-22(28)13-23(19)29/h3-6,11-13,17-18,33H,7-10,14-16H2,1-2H3/t17-,18+
• InChIKey: WIDUXYUAZGPVQB-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-difluorophenyl)methyl]-4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-yl}piperidin-4-ol
• IUPAC传统名: 1-[(2,4-difluorophenyl)methyl]-4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-yl}piperidin-4-ol
• 别名: 1-(2,4-difluorobenzyl)-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: 13.916947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4066675
• LogD (pH = 7.4): 2.9251258
• Log P: 3.1581144
• 摩尔折射率: 128.7625 cm^3
• 极化性: 49.95022 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: 3.45
• LOG S: -6.19
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4