1-(2-methoxyethyl)-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 371154
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c([nH]c2c1cccc2C)CCNC(=O)C1CN(C(=O)CC1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C19H26N4O3/c1-13-4-3-5-15-18(13)22-16(21-15)8-9-20-19(25)14-6-7-17(24)23(12-14)10-11-26-2/h3-5,14H,6-12H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: BYAMPBKVDUFTQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.188083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13661465
• LogD (pH = 7.4): 0.657
• Log P: 0.67137724
• 摩尔折射率: 98.1946 cm^3
• 极化性: 39.044373 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -3.14
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6