1-(furan-2-ylmethyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 617172
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC1CCN(Cc2occc2)CC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H28N2O3/c1-24-19-5-4-17-11-16(15-26-21(17)12-19)13-22-18-6-8-23(9-7-18)14-20-3-2-10-25-20/h2-5,10,12,16,18,22H,6-9,11,13-15H2,1H3
• InChIKey: PTUXKUNUUMAIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]piperidin-4-amine
• 别名: 1-(2-furylmethyl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2896366
• LogD (pH = 7.4): -0.5820727
• Log P: 2.249436
• 摩尔折射率: 102.0832 cm^3
• 极化性: 39.91099 Å^3
• 极化表面积: 46.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.27
• 极化表面积: 46.87 Å^2
• 可自由旋转的化学键: 6