1-(2-methoxyethyl)-4-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 356142
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C1(C(=O)N2CCC(CC2)c2ccncc2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C18H25N3O3/c1-24-11-10-21-13-16(12-17(21)22)18(23)20-8-4-15(5-9-20)14-2-6-19-7-3-14/h2-3,6-7,15-16H,4-5,8-13H2,1H3
• InChIKey: QXOQCSKJZMNOSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-4-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-4-[(4-pyridin-4-ylpiperidin-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): -0.4454722
• LogD (pH = 7.4): -0.33204642
• Log P: -0.3303305
• 摩尔折射率: 90.5283 cm^3
• 极化性: 35.039455 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: 1.34
• LOG S: -1.46
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5