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

• ChemBase编号: 555145
• 分子式: C28H34N2O5
• 平均质量: 478.57996
• 单一同位素质量: 478.2467722
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)oc2c(c1)cc(C1(CCN(Cc3cc(OC)ccc3)CC1)O)cc2
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C28H34N2O5/c1-19-16-30(17-20(2)34-19)27(31)26-15-22-14-23(7-8-25(22)35-26)28(32)9-11-29(12-10-28)18-21-5-4-6-24(13-21)33-3/h4-8,13-15,19-20,32H,9-12,16-18H2,1-3H3/t19-,20+
• InChIKey: JKYUROBDFRSJJX-BGYRXZFFSA-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-methoxyphenyl)methyl]piperidin-4-ol
• IUPAC传统名: 4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-yl}-1-[(3-methoxyphenyl)methyl]piperidin-4-ol
• 别名: 4-(2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-benzofuran-5-yl)-1-(3-methoxybenzyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.916949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05833036
• LogD (pH = 7.4): 1.7087845
• Log P: 2.7150393
• 摩尔折射率: 134.7929 cm^3
• 极化性: 53.12751 Å^3
• 极化表面积: 75.38 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: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.47
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 4