2-methyl-3-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 599875
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H28N4O/c1-23-16-19-6-3-2-5-18(19)15-20(23)21(26)24-12-7-17(8-13-24)9-14-25-11-4-10-22-25/h2-6,10-11,17,20H,7-9,12-16H2,1H3
• InChIKey: FYRHQSNRRWMQMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-methyl-3-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-methyl-3-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.589657
• LogD (pH = 7.4): 2.113128
• Log P: 2.3498385
• 摩尔折射率: 115.2762 cm^3
• 极化性: 40.024048 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.73
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4