3,3-dimethyl-1-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 572721
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CNC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H25N5O2/c1-12-5-4-6-14-16(12)21-17(20-14)13-7-9-23(10-8-13)15(24)11-19-18(25)22(2)3/h4-6,13H,7-11H2,1-3H3,(H,19,25)(H,20,21)
• InChIKey: FUFRGBKIZYLBKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}urea
• 别名: N,N-dimethyl-N'-{2-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.264122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.26258725
• LogD (pH = 7.4): 0.6108108
• Log P: 0.61803365
• 摩尔折射率: 95.7215 cm^3
• 极化性: 37.64517 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.16
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3