3-(4-tert-butylbenzoyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine

• ChemBase编号: 409989
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: C1(C(=O)c2ccc(C(C)(C)C)cc2)CN(Cc2oc(cc2)COC)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H31NO3/c1-23(2,3)19-9-7-17(8-10-19)22(25)18-6-5-13-24(14-18)15-20-11-12-21(27-20)16-26-4/h7-12,18H,5-6,13-16H2,1-4H3
• InChIKey: DLROLLGNAWCZEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.59803
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1151493
• LogD (pH = 7.4): 3.8212192
• Log P: 4.2989807
• 摩尔折射率: 109.1471 cm^3
• 极化性: 42.184406 Å^3
• 极化表面积: 42.68 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: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.84
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6