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

• ChemBase编号: 747447
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C1(C(=O)N2CCC(Cn3cncc3)CC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCC(CC1)Cn1cncc1)C
• InChI: InChI=1S/C18H29N5O2/c1-20(2)9-10-23-13-16(11-17(23)24)18(25)22-6-3-15(4-7-22)12-21-8-5-19-14-21/h5,8,14-16H,3-4,6-7,9-13H2,1-2H3
• InChIKey: CANVQINGGLGRFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-[4-(imidazol-1-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-{[4-(1H-imidazol-1-ylmethyl)piperidin-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): -4.329842
• LogD (pH = 7.4): -2.1103227
• Log P: -0.94253796
• 摩尔折射率: 97.0657 cm^3
• 极化性: 37.18904 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.62
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6