1-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 723605
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)n[nH]cc1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1cc[nH]n1
• InChI: InChI=1S/C19H29N5O2/c25-18(22-9-1-2-10-22)15-4-3-11-24(14-15)16-6-12-23(13-7-16)19(26)17-5-8-20-21-17/h5,8,15-16H,1-4,6-7,9-14H2,(H,20,21)
• InChIKey: IIJSBZHJOFOOOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.373297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0974324
• LogD (pH = 7.4): -1.7458658
• Log P: -0.0052706175
• 摩尔折射率: 101.0808 cm^3
• 极化性: 38.17446 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.64
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3