N3,N3-diethyl-N1-(1-methyl-1H-1,3-benzodiazol-5-yl)piperidine-1,3-dicarboxamide

• ChemBase编号: 848233
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(N1CC(C(=O)N(CC)CC)CCC1)Nc1cc2ncn(c2cc1)C
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)Nc1ccc2c(c1)ncn2C)CC
• InChI: InChI=1S/C19H27N5O2/c1-4-23(5-2)18(25)14-7-6-10-24(12-14)19(26)21-15-8-9-17-16(11-15)20-13-22(17)3/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,21,26)
• InChIKey: CYODKKQHDXPAPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3,N3-diethyl-N1-(1-methyl-1H-1,3-benzodiazol-5-yl)piperidine-1,3-dicarboxamide
• IUPAC传统名: N3,N3-diethyl-N1-(1-methyl-1,3-benzodiazol-5-yl)piperidine-1,3-dicarboxamide
• 别名: N~3~,N~3~-diethyl-N~1~-(1-methyl-1H-benzimidazol-5-yl)piperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.878338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1275469
• LogD (pH = 7.4): 1.4118744
• Log P: 1.4177406
• 摩尔折射率: 102.539 cm^3
• 极化性: 39.47101 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.46
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4