1-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)isoquinoline

• ChemBase编号: 698380
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(N2CCN(CC3CCN(CC3)CCOC)CC2)c2c(ccn1)cccc2
• Canonical SMILES: COCCN1CCC(CC1)CN1CCN(CC1)c1nccc2c1cccc2
• InChI: InChI=1S/C22H32N4O/c1-27-17-16-24-10-7-19(8-11-24)18-25-12-14-26(15-13-25)22-21-5-3-2-4-20(21)6-9-23-22/h2-6,9,19H,7-8,10-18H2,1H3
• InChIKey: ZCQWWJINRKNVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)isoquinoline
• IUPAC传统名: 1-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)isoquinoline
• 别名: 1-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)isoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6261182
• LogD (pH = 7.4): -0.06675671
• Log P: 2.7351024
• 摩尔折射率: 112.4561 cm^3
• 极化性: 44.351276 Å^3
• 极化表面积: 31.84 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: 2.47
• LOG S: -2.99
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 6