1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(pyrazin-2-yl)ethan-1-one

• ChemBase编号: 467226
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(C2CN(C(=O)Cc3nccnc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)Cc1cnccn1)C
• InChI: InChI=1S/C19H28N6O/c1-23(2)9-4-11-24-12-8-22-19(24)16-5-3-10-25(15-16)18(26)13-17-14-20-6-7-21-17/h6-8,12,14,16H,3-5,9-11,13,15H2,1-2H3
• InChIKey: DYMFNQIAMSYHBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(pyrazin-2-yl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(pyrazin-2-yl)ethanone
• 别名: N,N-dimethyl-3-{2-[1-(pyrazin-2-ylacetyl)piperidin-3-yl]-1H-imidazol-1-yl}propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.148888
• LogD (pH = 7.4): -2.3354557
• Log P: -0.06560624
• 摩尔折射率: 101.1143 cm^3
• 极化性: 38.967155 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.68
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7