3-{1-[3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]piperidin-3-yl}-N,N-dimethylpropanamide

• ChemBase编号: 782505
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CCC(=O)N1CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)C(=O)CCc1[nH]c2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C22H32N4O2/c1-15-12-18-19(13-16(15)2)24-20(23-18)8-10-22(28)26-11-5-6-17(14-26)7-9-21(27)25(3)4/h12-13,17H,5-11,14H2,1-4H3,(H,23,24)
• InChIKey: AZZYEYZJZVYWOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]piperidin-3-yl}-N,N-dimethylpropanamide
• IUPAC传统名: 3-{1-[3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]piperidin-3-yl}-N,N-dimethylpropanamide
• 别名: 3-{1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-3-piperidinyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 12.3033085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7175672
• LogD (pH = 7.4): 2.282404
• Log P: 2.2993279
• 摩尔折射率: 111.0971 cm^3
• 极化性: 43.797985 Å^3
• 极化表面积: 69.3 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: 2.4
• LOG S: -4.05
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6