1-(2,5-dihydro-1H-pyrrole-2-carbonyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 661397
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(c1c(OC2CCN(C(=O)C3NCC=C3)CC2)cccc1)N1CCCC1
• Canonical SMILES: O=C(C1NCC=C1)N1CCC(CC1)Oc1ccccc1C(=O)N1CCCC1
• InChI: InChI=1S/C21H27N3O3/c25-20(23-12-3-4-13-23)17-6-1-2-8-19(17)27-16-9-14-24(15-10-16)21(26)18-7-5-11-22-18/h1-2,5-8,16,18,22H,3-4,9-15H2
• InChIKey: PYABSHAAMKTMIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dihydro-1H-pyrrole-2-carbonyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(2,5-dihydro-1H-pyrrole-2-carbonyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(2,5-dihydro-1H-pyrrol-2-ylcarbonyl)-4-[2-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2434344
• LogD (pH = 7.4): -0.87396014
• Log P: 0.84916246
• 摩尔折射率: 104.8855 cm^3
• 极化性: 39.932186 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4