1-[1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-3-yl]-4-methylpiperazine

• ChemBase编号: 767916
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C2CN(Cc3cc(c(cc3)OCC=C(C)C)OC)CC2)CCN(CC1)C
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1CCC(C1)N1CCN(CC1)C
• InChI: InChI=1S/C22H35N3O2/c1-18(2)8-14-27-21-6-5-19(15-22(21)26-4)16-24-9-7-20(17-24)25-12-10-23(3)11-13-25/h5-6,8,15,20H,7,9-14,16-17H2,1-4H3
• InChIKey: ZUTIJQBMRIXONO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-3-yl]-4-methylpiperazine
• IUPAC传统名: 1-[1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-3-yl]-4-methylpiperazine
• 别名: 1-(1-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}pyrrolidin-3-yl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2091
• LogD (pH = 7.4): 0.993115
• Log P: 2.774512
• 摩尔折射率: 113.2811 cm^3
• 极化性: 44.043762 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.62
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7