4-[4-(piperidine-1-carbonyl)phenoxy]-1-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 651724
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CCCCC2)cc1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H31N3O3/c26-21(23-12-2-1-3-13-23)18-6-8-19(9-7-18)28-20-10-16-25(17-11-20)22(27)24-14-4-5-15-24/h6-9,20H,1-5,10-17H2
• InChIKey: DRBLLRJHOADLQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7372372
• LogD (pH = 7.4): 1.7372376
• Log P: 1.7372377
• 摩尔折射率: 109.2684 cm^3
• 极化性: 41.62638 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.27
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3