methyl 3-[(3S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate

• ChemBase编号: 537746
• 分子式: C22H34N2O6
• 平均质量: 422.51516
• 单一同位素质量: 422.24168682
• SMILES: c1(c(cc(cc1OC)CN1C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)OC)OC)O
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C22H34N2O6/c1-27-19-12-16(13-20(28-2)22(19)26)14-23-7-6-18(24-8-10-30-11-9-24)17(15-23)4-5-21(25)29-3/h12-13,17-18,26H,4-11,14-15H2,1-3H3/t17-,18+/m0/s1
• InChIKey: UNBMJKNDSOOFAY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(4-hydroxy-3,5-dimethoxybenzyl)-4-(4-morpholinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• Acid pKa: 9.498494
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4881122
• LogD (pH = 7.4): -0.03898577
• Log P: 0.9166219
• 摩尔折射率: 114.0865 cm^3
• 极化性: 44.82987 Å^3
• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.32
• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 6