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

• ChemBase编号: 716872
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCCc3c[nH]nc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1)CCCc1c[nH]nc1
• InChI: InChI=1S/C22H35N5O2/c28-21(7-3-5-18-15-23-24-16-18)25-13-8-20(9-14-25)27-12-4-6-19(17-27)22(29)26-10-1-2-11-26/h15-16,19-20H,1-14,17H2,(H,23,24)
• InChIKey: WIPBRWYJVSTMCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.318207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6354766
• LogD (pH = 7.4): -1.3410425
• Log P: 0.74675614
• 摩尔折射率: 114.7062 cm^3
• 极化性: 43.889378 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.43
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6