1-(cyclohexylmethyl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}piperidin-2-one

• ChemBase编号: 848318
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CCn2nccc2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C23H36N4O2/c28-22-8-7-21(18-26(22)17-20-5-2-1-3-6-20)23(29)25-14-9-19(10-15-25)11-16-27-13-4-12-24-27/h4,12-13,19-21H,1-3,5-11,14-18H2
• InChIKey: NBKAOLUAIWWIAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2868013
• LogD (pH = 7.4): 2.2869368
• Log P: 2.2869384
• 摩尔折射率: 125.1225 cm^3
• 极化性: 44.12246 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.8
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6