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

• ChemBase编号: 521106
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(Oc2c(C(=O)N3CCCC3)ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1c(C)nn(c1C)CC)C(=O)N1CCCC1
• InChI: InChI=1S/C25H36N4O3/c1-5-29-19(3)23(18(2)26-29)17-27-14-10-20(11-15-27)32-24-16-21(31-4)8-9-22(24)25(30)28-12-6-7-13-28/h8-9,16,20H,5-7,10-15,17H2,1-4H3
• InChIKey: RNWVMWNGJJQTAQ-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-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27956197
• LogD (pH = 7.4): 1.4890755
• Log P: 2.228572
• 摩尔折射率: 138.8541 cm^3
• 极化性: 48.367764 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.39
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5