1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}isoquinoline

• ChemBase编号: 750211
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: C(=O)(c1c2c(ccn1)cccc2)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1nccc2c1cccc2)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H21N5O/c1-22-9-8-20-17(22)14-23-10-12-24(13-11-23)19(25)18-16-5-3-2-4-15(16)6-7-21-18/h2-9H,10-14H2,1H3
• InChIKey: QASCSCGGYJZFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}isoquinoline
• IUPAC传统名: 1-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}isoquinoline
• 别名: 1-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}carbonyl)isoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.582195
• LogD (pH = 7.4): 1.1583164
• Log P: 1.178858
• 摩尔折射率: 96.6923 cm^3
• 极化性: 37.958202 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.2
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3