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

• ChemBase编号: 848629
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)CC(C(=O)N2CCC(CC2)Oc2cnccc2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H23N3O3/c22-17-10-13(12-21(17)14-3-4-14)18(23)20-8-5-15(6-9-20)24-16-2-1-7-19-11-16/h1-2,7,11,13-15H,3-6,8-10,12H2
• InChIKey: BBWJLSHAEFJQOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.50500983
• LogD (pH = 7.4): -0.43771607
• Log P: -0.4367684
• 摩尔折射率: 87.8946 cm^3
• 极化性: 34.30752 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 0.45
• LOG S: -1.99
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4