3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 864267
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(n(ccn1)C)CN1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C17H28N4O/c1-19-12-8-18-16(19)14-20-9-4-5-15(13-20)6-7-17(22)21-10-2-3-11-21/h8,12,15H,2-7,9-11,13-14H2,1H3
• InChIKey: FSEXOUILWCNUPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8594714
• LogD (pH = 7.4): 0.6268388
• Log P: 0.9234566
• 摩尔折射率: 88.4168 cm^3
• 极化性: 34.11805 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -1.8
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5