2,6-dimethoxy-4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 626274
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: c1(c(cc(cc1OC)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)OC)O
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2cccc(c2)OC(C)C)cc(c1O)OC
• InChI: InChI=1S/C24H31NO5/c1-16(2)30-20-9-5-7-18(13-20)23(26)19-8-6-10-25(15-19)14-17-11-21(28-3)24(27)22(12-17)29-4/h5,7,9,11-13,16,19,27H,6,8,10,14-15H2,1-4H3
• InChIKey: RLGSNPOCFKNPIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 4-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}-2,6-dimethoxyphenol
• 别名: [1-(4-hydroxy-3,5-dimethoxybenzyl)-3-piperidinyl](3-isopropoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 9.328245
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9920973
• LogD (pH = 7.4): 3.5843415
• Log P: 3.7753265
• 摩尔折射率: 117.1836 cm^3
• 极化性: 45.502132 Å^3
• 极化表面积: 68.23 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: 6
• 质子供体: 1
• Log P: 4.16
• LOG S: -3.88
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5