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

• ChemBase编号: 789649
• 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(cc(cc3)OC)O)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C23H29NO4/c1-15-10-19(11-16(2)23(15)28-4)22(26)18-6-5-9-24(14-18)13-17-7-8-20(27-3)12-21(17)25/h7-8,10-12,18,25H,5-6,9,13-14H2,1-4H3
• InChIKey: DLMKCZLQNXUSMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.10151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4158924
• LogD (pH = 7.4): 3.1172705
• Log P: 3.6310241
• 摩尔折射率: 111.6354 cm^3
• 极化性: 42.828373 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: -3.93
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4