methyl 2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}piperidine-1-carboxylate

• ChemBase编号: 789344
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(C(=O)N2CCC(CC2)CCn2nccc2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C18H28N4O3/c1-25-18(24)22-11-3-2-5-16(22)17(23)20-12-6-15(7-13-20)8-14-21-10-4-9-19-21/h4,9-10,15-16H,2-3,5-8,11-14H2,1H3
• InChIKey: WIXJBJFWCYBACU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}piperidine-1-carboxylate
• IUPAC传统名: methyl 2-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}piperidine-1-carboxylate
• 别名: methyl 2-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.988338
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2818922
• LogD (pH = 7.4): 1.2820266
• Log P: 1.2820284
• 摩尔折射率: 105.3908 cm^3
• 极化性: 36.371243 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.44
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5