1-[2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-3,3-dimethylurea

• ChemBase编号: 455955
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: c1(C2CN(C(=O)CNC(=O)N(C)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)CNC(=O)N(C)C)C
• InChI: InChI=1S/C18H32N6O2/c1-21(2)9-6-11-23-12-8-19-17(23)15-7-5-10-24(14-15)16(25)13-20-18(26)22(3)4/h8,12,15H,5-7,9-11,13-14H2,1-4H3,(H,20,26)
• InChIKey: RILDKTPSCPMFFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-3,3-dimethylurea
• IUPAC传统名: 1-[2-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-3,3-dimethylurea
• 别名: N'-[2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-N,N-dimethylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.855765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.9252067
• LogD (pH = 7.4): -3.1117773
• Log P: -0.8419282
• 摩尔折射率: 102.3518 cm^3
• 极化性: 39.055573 Å^3
• 极化表面积: 73.71 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: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.18
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 7