4-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-N-methyl-4-oxobutanamide

• ChemBase编号: 744014
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(C2CN(C(=O)CCC(=O)NC)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CNC(=O)CCC(=O)N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C18H31N5O2/c1-19-16(24)7-8-17(25)23-11-4-6-15(14-23)18-20-9-13-22(18)12-5-10-21(2)3/h9,13,15H,4-8,10-12,14H2,1-3H3,(H,19,24)
• InChIKey: KSIUEMGUZQZQDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-N-methyl-4-oxobutanamide
• IUPAC传统名: 4-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-N-methyl-4-oxobutanamide
• 别名: 4-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)-N-methyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.512795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.692134
• LogD (pH = 7.4): -2.8787045
• Log P: -0.6088553
• 摩尔折射率: 98.6904 cm^3
• 极化性: 37.909637 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.49
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8