1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 839738
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: C(=O)(C1CN(C2CCN(Cc3cn(nc3)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H33N5O/c1-22-14-17(13-21-22)15-23-11-6-19(7-12-23)25-10-4-5-18(16-25)20(26)24-8-2-3-9-24/h13-14,18-19H,2-12,15-16H2,1H3
• InChIKey: HKIXEFRHKNKDCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8343089
• LogD (pH = 7.4): -1.9956691
• Log P: 0.6445339
• 摩尔折射率: 116.3397 cm^3
• 极化性: 40.433735 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.49
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4