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

• ChemBase编号: 609421
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: C(=O)(c1c2c(ccn1)cccc2)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C21H20FN3O/c22-18-6-3-4-16(14-18)15-24-10-12-25(13-11-24)21(26)20-19-7-2-1-5-17(19)8-9-23-20/h1-9,14H,10-13,15H2
• InChIKey: NVUSJRYLOAVDHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}isoquinoline
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}isoquinoline
• 别名: 1-{[4-(3-fluorobenzyl)-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): 2.3609297
• LogD (pH = 7.4): 3.1163437
• Log P: 3.1431875
• 摩尔折射率: 99.7302 cm^3
• 极化性: 39.028625 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: 3.27
• LOG S: -3.34
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3