N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 538539
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(N1CCCCC1)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)N1CCCCC1
• InChI: InChI=1S/C17H24N2O3/c1-21-15-7-5-6-14-10-13(12-22-16(14)15)11-18-17(20)19-8-3-2-4-9-19/h5-7,13H,2-4,8-12H2,1H3,(H,18,20)
• InChIKey: LJGNHBHCKYGLMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.116377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7883484
• LogD (pH = 7.4): 1.7883489
• Log P: 1.7883489
• 摩尔折射率: 84.9099 cm^3
• 极化性: 32.830875 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.96
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3