(3-{2-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 646038
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(C2CN(C(=O)c3cc4nn[nH]c4cc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C20H27N7O/c1-25(2)9-4-11-26-12-8-21-19(26)16-5-3-10-27(14-16)20(28)15-6-7-17-18(13-15)23-24-22-17/h6-8,12-13,16H,3-5,9-11,14H2,1-2H3,(H,22,23,24)
• InChIKey: XHNUIFVUGCESPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 8.1971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.731334
• LogD (pH = 7.4): -0.8986956
• Log P: -0.11977521
• 摩尔折射率: 109.7488 cm^3
• 极化性: 42.143066 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.46
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6