1-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}isoquinoline

• ChemBase编号: 403093
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: C(=O)(c1c2c(ccn1)cccc2)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C22H23N3O/c1-17-5-4-6-18(15-17)16-24-11-13-25(14-12-24)22(26)21-20-8-3-2-7-19(20)9-10-23-21/h2-10,15H,11-14,16H2,1H3
• InChIKey: OYQAWRUWOHXZAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}isoquinoline
• IUPAC传统名: 1-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}isoquinoline
• 别名: 1-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}isoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9887042
• LogD (pH = 7.4): 3.3636215
• Log P: 3.513907
• 摩尔折射率: 104.555 cm^3
• 极化性: 41.201035 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.52
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3