3-[3-(propan-2-yloxy)benzoyl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine

• ChemBase编号: 543988
• 分子式: C25H33NO5
• 平均质量: 427.53322
• 单一同位素质量: 427.23587316
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C)OC
• InChI: InChI=1S/C25H33NO5/c1-17(2)31-21-10-6-8-18(12-21)25(27)19-9-7-11-26(15-19)16-20-13-23(29-4)24(30-5)14-22(20)28-3/h6,8,10,12-14,17,19H,7,9,11,15-16H2,1-5H3
• InChIKey: OHONSTAIOAERGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(propan-2-yloxy)benzoyl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-(3-isopropoxybenzoyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
• 别名: (3-isopropoxyphenyl)[1-(2,4,5-trimethoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.347042
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3077319
• LogD (pH = 7.4): 3.8154979
• Log P: 4.0405974
• 摩尔折射率: 121.6659 cm^3
• 极化性: 47.41285 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.84
• LOG S: -3.65
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5