3-(4-methoxy-3,5-dimethylbenzoyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine

• ChemBase编号: 327866
• 分子式: C22H29NO4
• 平均质量: 371.46996
• 单一同位素质量: 371.20965841
• SMILES: c1(C(=O)C2CN(Cc3oc(cc3)COC)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C22H29NO4/c1-15-10-18(11-16(2)22(15)26-4)21(24)17-6-5-9-23(12-17)13-19-7-8-20(27-19)14-25-3/h7-8,10-11,17H,5-6,9,12-14H2,1-4H3
• InChIKey: GLIXDEKCRSRANV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine
• 别名: (4-methoxy-3,5-dimethylphenyl)(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.730766
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4623771
• LogD (pH = 7.4): 3.161454
• Log P: 3.6230958
• 摩尔折射率: 107.0268 cm^3
• 极化性: 40.94196 Å^3
• 极化表面积: 51.91 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: 4.3
• LOG S: -3.48
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 5