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

• ChemBase编号: 474313
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)C2CCN(C(=O)COC)CC2)C(CCn2nccc2)CCCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H30N4O3/c1-26-15-18(24)21-12-6-16(7-13-21)19(25)23-11-3-2-5-17(23)8-14-22-10-4-9-20-22/h4,9-10,16-17H,2-3,5-8,11-15H2,1H3
• InChIKey: RHNXNQHWOPETCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15599789
• LogD (pH = 7.4): 0.15613455
• Log P: 0.15613629
• 摩尔折射率: 110.3802 cm^3
• 极化性: 38.283344 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.5
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6