3-{4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane

• ChemBase编号: 407744
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C2CN3CCC2CC3)CCN(CC2=Cc3c(OC2)c(OC)ccc3)CC1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C22H31N3O2/c1-26-21-4-2-3-19-13-17(16-27-22(19)21)14-24-9-11-25(12-10-24)20-15-23-7-5-18(20)6-8-23/h2-4,13,18,20H,5-12,14-16H2,1H3
• InChIKey: MYVRXHRGZJKCTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-{4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• 别名: 3-{4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl}quinuclidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1758568
• LogD (pH = 7.4): -0.39399025
• Log P: 1.9131515
• 摩尔折射率: 109.6615 cm^3
• 极化性: 42.65378 Å^3
• 极化表面积: 28.18 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.35
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4