3-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 559580
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C21H31N5O2/c1-15-13-16(2)23-20(27)18(15)21(28)26-10-5-7-17(14-26)19-22-8-12-25(19)11-6-9-24(3)4/h8,12-13,17H,5-7,9-11,14H2,1-4H3,(H,23,27)
• InChIKey: INQSTSJVWKXQBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-[(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.052069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6606953
• LogD (pH = 7.4): -1.8467158
• Log P: 0.22496666
• 摩尔折射率: 112.6552 cm^3
• 极化性: 42.215 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 0.27
• LOG S: -3.55
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 6