N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 607328
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(n(ncc1)CCCNC(=O)C1CN(C2CCOCC2)CCC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C20H32N4O2/c25-20(17-3-1-11-23(15-17)18-7-13-26-14-8-18)21-9-2-12-24-19(6-10-22-24)16-4-5-16/h6,10,16-18H,1-5,7-9,11-15H2,(H,21,25)
• InChIKey: DIJRPZXSSINWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.741825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7485259
• LogD (pH = 7.4): -1.8237975
• Log P: 0.7099784
• 摩尔折射率: 113.6113 cm^3
• 极化性: 39.607872 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.97
• LOG S: -4.36
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7