4-methoxy-2-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 514609
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: c1(CN2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C)O
• InChI: InChI=1S/C23H29NO4/c1-16(2)28-21-8-4-6-17(12-21)23(26)18-7-5-11-24(14-18)15-19-13-20(27-3)9-10-22(19)25/h4,6,8-10,12-13,16,18,25H,5,7,11,14-15H2,1-3H3
• InChIKey: IFHGWEIKJKEKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}-4-methoxyphenol
• 别名: [1-(2-hydroxy-5-methoxybenzyl)-3-piperidinyl](3-isopropoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 9.312138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2284677
• LogD (pH = 7.4): 2.971499
• Log P: 3.6650162
• 摩尔折射率: 110.7204 cm^3
• 极化性: 42.980736 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.57
• LOG S: -3.76
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5