N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 683366
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(ncc1)CCCNC(=O)C1CCN(Cc2occc2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C20H28N4O2/c25-20(17-7-12-23(13-8-17)15-18-3-1-14-26-18)21-9-2-11-24-19(6-10-22-24)16-4-5-16/h1,3,6,10,14,16-17H,2,4-5,7-9,11-13,15H2,(H,21,25)
• InChIKey: JOGGHZXWFSGCBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.343788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3540642
• LogD (pH = 7.4): 0.4170774
• Log P: 1.3776046
• 摩尔折射率: 112.2933 cm^3
• 极化性: 38.734264 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.22
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 8