1-(cyclopent-1-ene-1-carbonyl)-3-(4-methoxy-2-methylbenzoyl)piperidine

• ChemBase编号: 554196
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: N1(C(=O)C2=CCCC2)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)C1=CCCC1
• InChI: InChI=1S/C20H25NO3/c1-14-12-17(24-2)9-10-18(14)19(22)16-8-5-11-21(13-16)20(23)15-6-3-4-7-15/h6,9-10,12,16H,3-5,7-8,11,13H2,1-2H3
• InChIKey: BBKCXTXWNRQRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopent-1-ene-1-carbonyl)-3-(4-methoxy-2-methylbenzoyl)piperidine
• IUPAC传统名: 1-(cyclopent-1-ene-1-carbonyl)-3-(4-methoxy-2-methylbenzoyl)piperidine
• 别名: [1-(1-cyclopenten-1-ylcarbonyl)-3-piperidinyl](4-methoxy-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.675568
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2753906
• LogD (pH = 7.4): 3.2753923
• Log P: 3.2753923
• 摩尔折射率: 95.2858 cm^3
• 极化性: 36.26908 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.03
• LOG S: -3.71
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3