6-oxo-N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 422277
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: C(=O)(N(Cc1c(cc(c(c1)OC)OC)OC)C(C)C)C1CNC(=O)CC1
• Canonical SMILES: COc1cc(OC)c(cc1CN(C(=O)C1CCC(=O)NC1)C(C)C)OC
• InChI: InChI=1S/C19H28N2O5/c1-12(2)21(19(23)13-6-7-18(22)20-10-13)11-14-8-16(25-4)17(26-5)9-15(14)24-3/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,20,22)
• InChIKey: ISFWDCZOYBWOPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-isopropyl-6-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
• 别名: N-isopropyl-6-oxo-N-(2,4,5-trimethoxybenzyl)piperidine-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.90886307
• Log P: 0.9088632
• 摩尔折射率: 97.73 cm^3
• 极化性: 38.02012 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.933195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9088629

Provided by Chembridge

• Log P: 0.99
• LOG S: -2.71
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1