1-{4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzoyl}piperidine

• ChemBase编号: 333353
• 分子式: C23H27NO3
• 平均质量: 365.46538
• 单一同位素质量: 365.19909373
• SMILES: C(=O)(N1CCCCC1)c1ccc(CC2Cc3c(OC2)c(OC)ccc3)cc1
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H27NO3/c1-26-21-7-5-6-20-15-18(16-27-22(20)21)14-17-8-10-19(11-9-17)23(25)24-12-3-2-4-13-24/h5-11,18H,2-4,12-16H2,1H3
• InChIKey: IPEPGAKHPUUBIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzoyl}piperidine
• IUPAC传统名: 1-{4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzoyl}piperidine
• 别名: 1-{4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]benzoyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.234064
• LogD (pH = 7.4): 4.2340646
• Log P: 4.2340646
• 摩尔折射率: 107.0764 cm^3
• 极化性: 40.910614 Å^3
• 极化表面积: 38.77 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: 3.82
• LOG S: -5.13
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4