4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 664468
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(C2CN(C(=O)c3cc(=O)n(cc3)CC)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C20H29N5O2/c1-4-23-10-7-16(14-18(23)26)20(27)25-9-5-6-17(15-25)19-21-8-11-24(19)13-12-22(2)3/h7-8,10-11,14,17H,4-6,9,12-13,15H2,1-3H3
• InChIKey: DJNZRCHPPMIPQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-1-ethylpyridin-2-one
• 别名: 4-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-1-ethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1394486
• LogD (pH = 7.4): -1.1839749
• Log P: 0.34533423
• 摩尔折射率: 107.2589 cm^3
• 极化性: 40.37536 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: -0.25
• LOG S: -3.0
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 6