1-{1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3-(piperidine-1-carbonyl)piperidine hydrochloride

• ChemBase编号: 54992
• 分子式: C19H30ClN5O2
• 平均质量: 395.9268
• 单一同位素质量: 395.20880291
• SMILES: C1CNCc2c1n(nc2C(=O)N1CC(CCC1)C(=O)N1CCCCC1)C.Cl
• Canonical SMILES: O=C(N1CCCCC1)C1CCCN(C1)C(=O)c1nn(c2c1CNCC2)C.Cl
• InChI: InChI=1S/C19H29N5O2.ClH/c1-22-16-7-8-20-12-15(16)17(21-22)19(26)24-11-5-6-14(13-24)18(25)23-9-3-2-4-10-23;/h14,20H,2-13H2,1H3;1H
• InChIKey: WNFHNPMEAWSXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3-(piperidine-1-carbonyl)piperidine hydrochloride
• IUPAC传统名: 1-{1-methyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3-(piperidine-1-carbonyl)piperidine hydrochloride
• 别名: 1-Methyl-3-{[3-(piperidin-1-ylcarbonyl)piperidin-1-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

登记号

• MDL号: MFCD12028323
• PubChem SID: 162059755
• PubChem CID: 71299303

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6016123
• LogD (pH = 7.4): -0.8910477
• Log P: 0.09427937
• 摩尔折射率: 111.9922 cm^3
• 极化性: 38.01383 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false