1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 342840
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(Oc2c(C(=O)N3CCCCC3)cccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1)C
• InChI: InChI=1S/C25H36N4O2/c1-4-29-20(3)23(19(2)26-29)18-27-16-12-21(13-17-27)31-24-11-7-6-10-22(24)25(30)28-14-8-5-9-15-28/h6-7,10-11,21H,4-5,8-9,12-18H2,1-3H3
• InChIKey: CIMZQUOUVJZWON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[2-(1-piperidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2975613
• LogD (pH = 7.4): 2.0682154
• Log P: 2.8308117
• 摩尔折射率: 136.9919 cm^3
• 极化性: 47.68876 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -5.07
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5