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

• ChemBase编号: 556819
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCN1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H32N4O/c25-19(23-11-1-2-12-23)8-13-22-10-4-7-18(16-22)20-21-9-14-24(20)15-17-5-3-6-17/h9,14,17-18H,1-8,10-13,15-16H2
• InChIKey: HHABORBZWVHXNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[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): -1.7731692
• LogD (pH = 7.4): 0.2449119
• Log P: 1.8303988
• 摩尔折射率: 100.4061 cm^3
• 极化性: 38.83741 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.23
• LOG S: -3.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6