3-(1H-1,2,3-benzotriazol-1-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 621380
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1nc2c(n1CCC(=O)N1CC(C(=O)c3n(ccn3)C)CCC1)cccc2
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CCn1nnc2c1cccc2
• InChI: InChI=1S/C19H22N6O2/c1-23-12-9-20-19(23)18(27)14-5-4-10-24(13-14)17(26)8-11-25-16-7-3-2-6-15(16)21-22-25/h2-3,6-7,9,12,14H,4-5,8,10-11,13H2,1H3
• InChIKey: RUBKEPDCBCBWOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• 别名: {1-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.694241
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2301767
• LogD (pH = 7.4): 1.2461635
• Log P: 1.2463719
• 摩尔折射率: 111.0474 cm^3
• 极化性: 39.060917 Å^3
• 极化表面积: 85.91 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: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.77
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5