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

• ChemBase编号: 376888
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: n1(nc(cc1C)C)CC(N1CCC(Oc2c(C(=O)N3CCCC3)ccc(c2)OC)CC1)C
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(Cn1nc(cc1C)C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C25H36N4O3/c1-18-15-19(2)29(26-18)17-20(3)27-13-9-21(10-14-27)32-24-16-22(31-4)7-8-23(24)25(30)28-11-5-6-12-28/h7-8,15-16,20-21H,5-6,9-14,17H2,1-4H3
• InChIKey: PKAYQJFCOUPJLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-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): -0.45646268
• LogD (pH = 7.4): 1.3055459
• Log P: 2.3655868
• 摩尔折射率: 138.0007 cm^3
• 极化性: 48.371628 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: 2.4
• LOG S: -4.25
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6