N3-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 685140
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(n(c2c1cc(CNC(=O)C1CN(C(=O)N(C)C)CCC1)cc2)C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C19H27N5O2/c1-13-21-16-10-14(7-8-17(16)23(13)4)11-20-18(25)15-6-5-9-24(12-15)19(26)22(2)3/h7-8,10,15H,5-6,9,11-12H2,1-4H3,(H,20,25)
• InChIKey: RWNWKQQESCYGQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.609934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12492855
• LogD (pH = 7.4): 0.51214063
• Log P: 0.53409404
• 摩尔折射率: 100.5367 cm^3
• 极化性: 39.4005 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.02
• LOG S: -2.68
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3