N1-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)piperidine-1,4-dicarboxamide

• ChemBase编号: 602599
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)N1CCC(C(=O)N)CC1)C)CC
• Canonical SMILES: CCn1c2cc(NC(=O)N3CCC(CC3)C(=O)N)c(cc2n(c1=O)CC)C
• InChI: InChI=1S/C19H27N5O3/c1-4-23-15-10-12(3)14(11-16(15)24(5-2)19(23)27)21-18(26)22-8-6-13(7-9-22)17(20)25/h10-11,13H,4-9H2,1-3H3,(H2,20,25)(H,21,26)
• InChIKey: VXVDZHOZGKFQQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)piperidine-1,4-dicarboxamide
• IUPAC传统名: N1-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)piperidine-1,4-dicarboxamide
• 别名: N~1~-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)piperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.388582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0801303
• LogD (pH = 7.4): 1.08013
• Log P: 1.0801305
• 摩尔折射率: 104.3022 cm^3
• 极化性: 38.634598 Å^3
• 极化表面积: 98.98 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: 2
• Log P: 1.05
• LOG S: -2.82
• 极化表面积: 102.36 Å^2
• 可自由旋转的化学键: 4