N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylpiperidin-3-amine

• ChemBase编号: 500259
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C1CNCCC1)C
• Canonical SMILES: CN(C1CCCNC1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C15H26N4/c1-19(12-6-5-9-16-10-12)11-15-13-7-3-2-4-8-14(13)17-18-15/h12,16H,2-11H2,1H3,(H,17,18)
• InChIKey: GXPDMXUQHHSRIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylpiperidin-3-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylpiperidin-3-amine
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylpiperidin-3-amine

理论计算性质

JChem

• Acid pKa: 15.422968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3279192
• LogD (pH = 7.4): -0.36932677
• Log P: 2.062376
• 摩尔折射率: 79.8162 cm^3
• 极化性: 30.67554 Å^3
• 极化表面积: 43.95 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: 2
• Log P: 2.46
• LOG S: -2.21
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 3