3,3-dimethyl-1-(2-oxo-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)urea

• ChemBase编号: 841729
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CNC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H26N6O2/c1-23(2)19(27)22-12-17(26)24-10-3-4-16(14-24)18-21-9-11-25(18)13-15-5-7-20-8-6-15/h5-9,11,16H,3-4,10,12-14H2,1-2H3,(H,22,27)
• InChIKey: CTIIXKCCVJDTJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-(2-oxo-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)urea
• IUPAC传统名: 3,3-dimethyl-1-(2-oxo-2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethyl)urea
• 别名: N,N-dimethyl-N'-(2-oxo-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.696082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3293909
• LogD (pH = 7.4): -0.44541278
• Log P: -0.41373175
• 摩尔折射率: 101.923 cm^3
• 极化性: 38.86118 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -1.84
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5