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

• ChemBase编号: 354011
• 分子式: C21H32N2O5
• 平均质量: 392.48918
• 单一同位素质量: 392.23112213
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1cc(c(cc1)OC)O)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C21H32N2O5/c1-26-20-5-3-16(13-19(20)24)14-22-8-7-18(23-9-11-28-12-10-23)17(15-22)4-6-21(25)27-2/h3,5,13,17-18,24H,4,6-12,14-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: HIXKTEJPTCDRJR-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.912986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2787037
• LogD (pH = 7.4): 0.15819001
• Log P: 1.2178876
• 摩尔折射率: 107.6233 cm^3
• 极化性: 42.29534 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.32
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 6