1-[2-(dimethylamino)ethyl]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 828890
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C1(C(=O)N2CCN(Cc3ccncc3)CC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C19H29N5O2/c1-21(2)7-10-24-15-17(13-18(24)25)19(26)23-11-8-22(9-12-23)14-16-3-5-20-6-4-16/h3-6,17H,7-15H2,1-2H3
• InChIKey: CEKXFQKSXSJUMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.81914
• LogD (pH = 7.4): -2.1102757
• Log P: -0.96430695
• 摩尔折射率: 101.381 cm^3
• 极化性: 39.224724 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.96
• LOG S: -1.01
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 6