3-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 411031
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: CCCn1cc(c(n1)C)CN1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C20H34N4O/c1-3-10-24-16-19(17(2)21-24)15-22-13-8-18(9-14-22)6-7-20(25)23-11-4-5-12-23/h16,18H,3-15H2,1-2H3
• InChIKey: HBDALMFPSWPOBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[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): -0.904601
• LogD (pH = 7.4): 0.8070464
• Log P: 2.105691
• 摩尔折射率: 114.0828 cm^3
• 极化性: 39.55528 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.12
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5