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

• ChemBase编号: 405674
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)C1CN(C(=O)N(C)C)CCC1
• Canonical SMILES: CCn1c(CCNC(=O)C2CCCN(C2)C(=O)N(C)C)nc2c1cccc2
• InChI: InChI=1S/C20H29N5O2/c1-4-25-17-10-6-5-9-16(17)22-18(25)11-12-21-19(26)15-8-7-13-24(14-15)20(27)23(2)3/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3,(H,21,26)
• InChIKey: SXAIXVJWFNTGKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.82231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9109288
• LogD (pH = 7.4): 1.0754122
• Log P: 1.0780165
• 摩尔折射率: 104.871 cm^3
• 极化性: 41.324566 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.68
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5