1-{3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}piperazine

• ChemBase编号: 538695
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(c2cc(CC3Cc4c(OC3)cc(cc4)OC)ccc2)CCNCC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1cccc(c1)N1CCNCC1
• InChI: InChI=1S/C21H26N2O2/c1-24-20-6-5-18-12-17(15-25-21(18)14-20)11-16-3-2-4-19(13-16)23-9-7-22-8-10-23/h2-6,13-14,17,22H,7-12,15H2,1H3
• InChIKey: SHBHOITWEOSBFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}piperazine
• IUPAC传统名: 1-{3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}piperazine
• 别名: 1-{3-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl}piperazine

理论计算性质

JChem

• 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: 38.91251 Å^3
• 极化表面积: 33.73 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: 1
• Log P: 3.47
• LOG S: -3.62
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 4