4-methoxy-2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 661132
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: c1(C(=O)C2CN(Cc3c(ccc(c3)OC)O)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC)O
• InChI: InChI=1S/C23H29NO4/c1-15-10-18(11-16(2)23(15)28-4)22(26)17-6-5-9-24(13-17)14-19-12-20(27-3)7-8-21(19)25/h7-8,10-12,17,25H,5-6,9,13-14H2,1-4H3
• InChIKey: GSEQFPXRCONGOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 4-methoxy-2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenol
• 别名: [1-(2-hydroxy-5-methoxybenzyl)-3-piperidinyl](4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 9.3433895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4150181
• LogD (pH = 7.4): 3.145274
• Log P: 3.8910964
• 摩尔折射率: 111.6354 cm^3
• 极化性: 42.82745 Å^3
• 极化表面积: 59.0 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: 4.73
• LOG S: -3.87
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4