N-butyl-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carboxamide

• ChemBase编号: 548120
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)NCCCC)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: CCCCNC(=O)N1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C20H30N2O3/c1-5-6-9-21-20(24)22-10-7-8-16(13-22)18(23)17-11-14(2)19(25-4)15(3)12-17/h11-12,16H,5-10,13H2,1-4H3,(H,21,24)
• InChIKey: VZRIJEFNWHKOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carboxamide
• IUPAC传统名: N-butyl-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carboxamide
• 别名: N-butyl-3-(4-methoxy-3,5-dimethylbenzoyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.199546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4835217
• LogD (pH = 7.4): 3.483522
• Log P: 3.483522
• 摩尔折射率: 100.2969 cm^3
• 极化性: 38.300877 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.4
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3