1-(prop-2-en-1-yl)-4-[4-(pyridin-4-yloxy)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 619479
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(C(=O)N2CCC(CC2)Oc2ccncc2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCC(CC1)Oc1ccncc1
• InChI: InChI=1S/C18H23N3O3/c1-2-9-21-13-14(12-17(21)22)18(23)20-10-5-16(6-11-20)24-15-3-7-19-8-4-15/h2-4,7-8,14,16H,1,5-6,9-13H2
• InChIKey: UCOJXRCBECYVOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(prop-2-en-1-yl)-4-[4-(pyridin-4-yloxy)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-(prop-2-en-1-yl)-4-[4-(pyridin-4-yloxy)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-allyl-4-{[4-(pyridin-4-yloxy)piperidin-1-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8912984
• LogD (pH = 7.4): -0.21395698
• Log P: -0.17108314
• 摩尔折射率: 89.8461 cm^3
• 极化性: 34.779205 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.1
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5