2-[1-(propan-2-yl)piperidin-4-yl]-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 720089
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)CC1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)N1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C20H34N4O/c1-17(2)22-13-7-18(8-14-22)16-20(25)24-12-4-3-6-19(24)9-15-23-11-5-10-21-23/h5,10-11,17-19H,3-4,6-9,12-16H2,1-2H3
• InChIKey: XYVDCCMBDKKHJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(propan-2-yl)piperidin-4-yl]-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[(1-isopropyl-4-piperidinyl)acetyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.269488
• LogD (pH = 7.4): 0.14076915
• Log P: 2.065348
• 摩尔折射率: 113.3981 cm^3
• 极化性: 39.720577 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.01
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6