N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1-propanoylpiperidine-3-carboxamide

• ChemBase编号: 623976
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(n(c2c1cccc2)C)CCCNC(=O)C1CN(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H28N4O2/c1-3-19(25)24-13-7-8-15(14-24)20(26)21-12-6-11-18-22-16-9-4-5-10-17(16)23(18)2/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3,(H,21,26)
• InChIKey: LLQSKURNEZBWAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1-propanoylpiperidine-3-carboxamide
• IUPAC传统名: N-[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]-1-propanoylpiperidine-3-carboxamide
• 别名: N-[3-(1-methyl-1H-benzimidazol-2-yl)propyl]-1-propionyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.843195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4123957
• LogD (pH = 7.4): 1.5936613
• Log P: 1.596599
• 摩尔折射率: 101.0342 cm^3
• 极化性: 40.19027 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.36
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6