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

• ChemBase编号: 532845
• 分子式: C30H38N2O4
• 平均质量: 490.63372
• 单一同位素质量: 490.28315771
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(cc1)C(C)C)O)cc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C30H38N2O4/c1-20(2)24-7-5-23(6-8-24)19-31-13-11-30(34,12-14-31)26-9-10-27-25(15-26)16-28(36-27)29(33)32-17-21(3)35-22(4)18-32/h5-10,15-16,20-22,34H,11-14,17-19H2,1-4H3/t21-,22+
• InChIKey: FOWJUGDWFRTKBU-SZPZYZBQSA-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-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: 4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-yl}-1-[(4-isopropylphenyl)methyl]piperidin-4-ol
• 别名: 4-(2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-benzofuran-5-yl)-1-(4-isopropylbenzyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.916953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0826336
• LogD (pH = 7.4): 2.7837849
• Log P: 4.1177197
• 摩尔折射率: 142.5205 cm^3
• 极化性: 56.06636 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: 4.59
• LOG S: -6.95
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4