1-{1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 412190
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1([nH]nc(c1)CC)CN1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1
• Canonical SMILES: CCc1cc([nH]n1)CN1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H35N5O/c1-2-18-15-19(23-22-18)16-24-11-7-20(8-12-24)25-13-5-17(6-14-25)21(27)26-9-3-4-10-26/h15,17,20H,2-14,16H2,1H3,(H,22,23)
• InChIKey: ZMUIWNAHTWHLEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(5-ethyl-2H-pyrazol-3-yl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 14.546772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8980162
• LogD (pH = 7.4): -1.2720522
• Log P: 1.1168575
• 摩尔折射率: 110.3736 cm^3
• 极化性: 42.2763 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 1.88
• LOG S: -3.53
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5