5-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 642095
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(C2CN(C(=O)c3c[nH]c(=O)cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C18H25N5O2/c1-21(2)10-11-22-9-7-19-17(22)15-4-3-8-23(13-15)18(25)14-5-6-16(24)20-12-14/h5-7,9,12,15H,3-4,8,10-11,13H2,1-2H3,(H,20,24)
• InChIKey: KANOCPRNVSOORN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-1H-pyridin-2-one
• 别名: 5-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.596266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7197385
• LogD (pH = 7.4): -1.7642996
• Log P: -0.3562359
• 摩尔折射率: 97.6136 cm^3
• 极化性: 36.698196 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -1.13
• LOG S: -2.05
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 5