4-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}pyridazine

• ChemBase编号: 710676
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CCCC2)cc1)c1cnncc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)c1ccnnc1)N1CCCC1
• InChI: InChI=1S/C21H24N4O3/c26-20(24-11-1-2-12-24)16-3-5-18(6-4-16)28-19-8-13-25(14-9-19)21(27)17-7-10-22-23-15-17/h3-7,10,15,19H,1-2,8-9,11-14H2
• InChIKey: JEBONHLSJMREBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}pyridazine
• IUPAC传统名: 4-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}pyridazine
• 别名: 4-({4-[4-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}carbonyl)pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42979023
• LogD (pH = 7.4): 0.42979687
• Log P: 0.42979696
• 摩尔折射率: 107.0332 cm^3
• 极化性: 39.62323 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.78
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4