1-(furan-2-ylmethyl)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine

• ChemBase编号: 344328
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: c1(C(=O)C2CN(Cc3occc3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C20H25NO3/c1-14-10-17(11-15(2)20(14)23-3)19(22)16-6-4-8-21(12-16)13-18-7-5-9-24-18/h5,7,9-11,16H,4,6,8,12-13H2,1-3H3
• InChIKey: MXMPDKWZLCSAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• IUPAC传统名: 1-(furan-2-ylmethyl)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• 别名: [1-(2-furylmethyl)-3-piperidinyl](4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.730766
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5094132
• LogD (pH = 7.4): 3.2493205
• Log P: 3.827318
• 摩尔折射率: 95.5822 cm^3
• 极化性: 36.57062 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.53
• LOG S: -3.18
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 4