4-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 712074
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C1(C(=O)N2CCN(CC2)CCCOC)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C19H28N4O3/c1-26-12-4-7-21-8-10-22(11-9-21)19(25)16-13-18(24)23(14-16)15-17-5-2-3-6-20-17/h2-3,5-6,16H,4,7-15H2,1H3
• InChIKey: MPEWSRIUWNKWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-(3-methoxypropyl)-1-piperazinyl]carbonyl}-1-(2-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7922764
• LogD (pH = 7.4): -1.1851785
• Log P: -0.8884953
• 摩尔折射率: 98.7486 cm^3
• 极化性: 38.404526 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.72
• LOG S: -1.22
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7