3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-[4-(pyrrolidin-1-yl)benzoyl]piperidine

• ChemBase编号: 539024
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C21H28N4O/c1-17-22-10-14-24(17)15-18-5-4-13-25(16-18)21(26)19-6-8-20(9-7-19)23-11-2-3-12-23/h6-10,14,18H,2-5,11-13,15-16H2,1H3
• InChIKey: MJUHKTZZGAPVTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-[4-(pyrrolidin-1-yl)benzoyl]piperidine
• IUPAC传统名: 3-[(2-methylimidazol-1-yl)methyl]-1-[4-(pyrrolidin-1-yl)benzoyl]piperidine
• 别名: 3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-[4-(1-pyrrolidinyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3071755
• LogD (pH = 7.4): 2.0811527
• Log P: 2.3253903
• 摩尔折射率: 105.4318 cm^3
• 极化性: 39.427223 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4