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

• ChemBase编号: 666402
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: c1(C2CN(C(=O)CNC(=O)N(C)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CNC(=O)N(C)C)C
• InChI: InChI=1S/C17H30N6O2/c1-20(2)10-11-22-9-7-18-16(22)14-6-5-8-23(13-14)15(24)12-19-17(25)21(3)4/h7,9,14H,5-6,8,10-13H2,1-4H3,(H,19,25)
• InChIKey: PMGALAARUIHMFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.862552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3866715
• LogD (pH = 7.4): -2.4311972
• Log P: -0.9018879
• 摩尔折射率: 97.4864 cm^3
• 极化性: 37.219475 Å^3
• 极化表面积: 73.71 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: -0.21
• LOG S: -2.89
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 6