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

• ChemBase编号: 730888
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: O1c2c(CC(C1)Cc1cc(N3CCNCC3)ccc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1cccc(c1)N1CCNCC1
• InChI: InChI=1S/C21H26N2O2/c1-24-20-7-3-5-18-13-17(15-25-21(18)20)12-16-4-2-6-19(14-16)23-10-8-22-9-11-23/h2-7,14,17,22H,8-13,15H2,1H3
• InChIKey: WBRFFWMZUXXEQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6496214
• LogD (pH = 7.4): 2.163179
• Log P: 3.6578214
• 摩尔折射率: 101.2466 cm^3
• 极化性: 38.91472 Å^3
• 极化表面积: 33.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.64
• 极化表面积: 33.73 Å^2