3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 321767
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H24N4O2/c24-19(18-16-8-1-2-9-17(16)21-22-18)23-11-5-7-15(12-23)25-13-14-6-3-4-10-20-14/h3-4,6,10,15H,1-2,5,7-9,11-13H2,(H,21,22)
• InChIKey: AKNMMUPEGRGPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]carbonyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 13.9508095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1763387
• LogD (pH = 7.4): 2.1843784
• Log P: 2.184482
• 摩尔折射率: 95.9471 cm^3
• 极化性: 36.17642 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -0.97
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4