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

• ChemBase编号: 785299
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: C(=O)(N(Cc1c(cc(c(c1)OC)OC)OC)C(C)C)C1N(C)CCCC1
• Canonical SMILES: COc1cc(OC)c(cc1CN(C(=O)C1CCCCN1C)C(C)C)OC
• InChI: InChI=1S/C20H32N2O4/c1-14(2)22(20(23)16-9-7-8-10-21(16)3)13-15-11-18(25-5)19(26-6)12-17(15)24-4/h11-12,14,16H,7-10,13H2,1-6H3
• InChIKey: OPLCAGJZYGRSJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxamide
• IUPAC传统名: N-isopropyl-1-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxamide
• 别名: N-isopropyl-1-methyl-N-(2,4,5-trimethoxybenzyl)piperidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.107597105
• LogD (pH = 7.4): 1.8409773
• Log P: 2.395727
• 摩尔折射率: 102.7452 cm^3
• 极化性: 40.144188 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 3.06
• LOG S: -4.47
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7