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

• ChemBase编号: 557873
• 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)Cc1ccncc1
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C19H28N4O3/c1-26-12-2-7-21-8-10-22(11-9-21)19(25)17-13-18(24)23(15-17)14-16-3-5-20-6-4-16/h3-6,17H,2,7-15H2,1H3
• InChIKey: ITLLEMSRBRKWGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9656658
• LogD (pH = 7.4): -1.2680426
• Log P: -0.96996725
• 摩尔折射率: 99.2708 cm^3
• 极化性: 38.40344 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