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

• ChemBase编号: 843693
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: c1(C2CN(C(=O)CNC(=O)N)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CNC(=O)N)C
• InChI: InChI=1S/C15H26N6O2/c1-19(2)8-9-20-7-5-17-14(20)12-4-3-6-21(11-12)13(22)10-18-15(16)23/h5,7,12H,3-4,6,8-11H2,1-2H3,(H3,16,18,23)
• InChIKey: NUOYEUUDMXZFDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.753777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8340235
• LogD (pH = 7.4): -2.8785493
• Log P: -1.3492401
• 摩尔折射率: 87.693 cm^3
• 极化性: 33.55049 Å^3
• 极化表面积: 96.49 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: 2
• Log P: -1.23
• LOG S: -1.81
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 6