1-(pyridin-3-ylmethyl)-4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 539534
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C1(C(=O)N2CCC(CC2)Oc2cnccc2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H24N4O3/c26-20-11-17(15-25(20)14-16-3-1-7-22-12-16)21(27)24-9-5-18(6-10-24)28-19-4-2-8-23-13-19/h1-4,7-8,12-13,17-18H,5-6,9-11,14-15H2
• InChIKey: JMBXYJFUUDPKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-(3-pyridinylmethyl)-4-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.53604794
• LogD (pH = 7.4): -0.39748955
• Log P: -0.39553228
• 摩尔折射率: 103.1391 cm^3
• 极化性: 40.03361 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -2.23
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5