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

• ChemBase编号: 566530
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(c(n(nc1)CC)C)CN1CCC(Oc2c(C(=O)N3CCCC3)ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cnn(c1C)CC)C(=O)N1CCCC1
• InChI: InChI=1S/C24H34N4O3/c1-4-28-18(2)19(16-25-28)17-26-13-9-20(10-14-26)31-23-15-21(30-3)7-8-22(23)24(29)27-11-5-6-12-27/h7-8,15-16,20H,4-6,9-14,17H2,1-3H3
• InChIKey: FTCKTVNSABEBPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(1-ethyl-5-methyl-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): -0.22979045
• LogD (pH = 7.4): 1.5120282
• Log P: 2.0972018
• 摩尔折射率: 134.2626 cm^3
• 极化性: 46.607513 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: 2.2
• LOG S: -3.96
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5