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

• ChemBase编号: 754997
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CCC(Oc2c(C(=O)N3CCCC3)ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)c1nn(c(c1)C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C23H30N4O4/c1-16-14-20(24-25(16)2)23(29)27-12-8-17(9-13-27)31-21-15-18(30-3)6-7-19(21)22(28)26-10-4-5-11-26/h6-7,14-15,17H,4-5,8-13H2,1-3H3
• InChIKey: KNAFSURDHQGPBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(1,5-dimethylpyrazole-3-carbonyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-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): 1.4828358
• LogD (pH = 7.4): 1.4828397
• Log P: 1.4828398
• 摩尔折射率: 129.4711 cm^3
• 极化性: 44.283432 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.86
• LOG S: -5.14
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4