3-{1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 702258
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)CCC2CCN(Cc3cc(c(cc3)OC)O)CC2)CCOCC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCC(CC1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H30N2O4/c1-25-19-4-2-17(14-18(19)23)15-21-8-6-16(7-9-21)3-5-20(24)22-10-12-26-13-11-22/h2,4,14,16,23H,3,5-13,15H2,1H3
• InChIKey: YWQQMIAJAOEPKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 2-methoxy-5-({4-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.89818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1827077
• LogD (pH = 7.4): 0.5805992
• Log P: 1.4140763
• 摩尔折射率: 101.2929 cm^3
• 极化性: 39.365044 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.76
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5