1-[2-(dimethylamino)ethyl]-4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 726825
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C1(C(=O)N2CCC(c3n(ccn3)C)CC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCC(CC1)c1nccn1C)C
• InChI: InChI=1S/C18H29N5O2/c1-20(2)10-11-23-13-15(12-16(23)24)18(25)22-7-4-14(5-8-22)17-19-6-9-21(17)3/h6,9,14-15H,4-5,7-8,10-13H2,1-3H3
• InChIKey: XIPHGUJPCJFYJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-{[4-(1-methyl-1H-imidazol-2-yl)-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): -4.37082
• LogD (pH = 7.4): -1.9522493
• Log P: -0.82025427
• 摩尔折射率: 96.9636 cm^3
• 极化性: 37.187653 Å^3
• 极化表面积: 61.68 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: -0.75
• LOG S: -2.4
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5