1-(1-{[3-(benzyloxy)phenyl]methyl}pyrrolidin-3-yl)-4-methylpiperazine

• ChemBase编号: 733753
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(C2CN(Cc3cc(OCc4ccccc4)ccc3)CC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-24-12-14-26(15-13-24)22-10-11-25(18-22)17-21-8-5-9-23(16-21)27-19-20-6-3-2-4-7-20/h2-9,16,22H,10-15,17-19H2,1H3
• InChIKey: GXTTWWGMTLKJGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.954267
• LogD (pH = 7.4): 1.2567677
• Log P: 3.2954104
• 摩尔折射率: 112.3123 cm^3
• 极化性: 44.02628 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.51
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6