1-cyclopentyl-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine

• ChemBase编号: 467338
• 分子式: C20H29NO2
• 平均质量: 315.44976
• 单一同位素质量: 315.21982917
• SMILES: c1(C(=O)C2CN(C3CCCC3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C20H29NO2/c1-14-11-17(12-15(2)20(14)23-3)19(22)16-7-6-10-21(13-16)18-8-4-5-9-18/h11-12,16,18H,4-10,13H2,1-3H3
• InChIKey: QMRPJUIDZIQDDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• IUPAC传统名: 1-cyclopentyl-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• 别名: (1-cyclopentyl-3-piperidinyl)(4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

Provided by Chembridge

• LOG S: -3.78
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 4.87

JChem

• 摩尔折射率: 94.9919 cm^3
• 极化性: 36.762413 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.732592
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1281521
• LogD (pH = 7.4): 2.6456242
• Log P: 4.3973