methyl 1-(3,4-dihydro-2H-1-benzopyran-3-yl)piperidine-4-carboxylate

• ChemBase编号: 392556
• 分子式: C16H21NO3
• 平均质量: 275.34284
• 单一同位素质量: 275.15214354
• SMILES: N1(C2Cc3c(OC2)cccc3)CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C1COc2c(C1)cccc2
• InChI: InChI=1S/C16H21NO3/c1-19-16(18)12-6-8-17(9-7-12)14-10-13-4-2-3-5-15(13)20-11-14/h2-5,12,14H,6-11H2,1H3
• InChIKey: QILXOKNFUYTIBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(3,4-dihydro-2H-1-benzopyran-3-yl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(3,4-dihydro-2H-1-benzopyran-3-yl)piperidine-4-carboxylate
• 别名: methyl 1-(3,4-dihydro-2H-chromen-3-yl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20294467
• LogD (pH = 7.4): 1.5444618
• Log P: 2.1528792
• 摩尔折射率: 76.6711 cm^3
• 极化性: 30.176174 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.49
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2