N-(1-{1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase编号: 622851
• 分子式: C25H36FN5O
• 平均质量: 441.5846432
• 单一同位素质量: 441.29038902
• SMILES: c1(n(ncc1)C1CCN(C2CCN(c3c(cc(cc3)F)C)CC2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C1CCN(CC1)c1ccc(cc1C)F)C
• InChI: InChI=1S/C25H36FN5O/c1-18(2)16-25(32)28-24-6-11-27-31(24)22-9-12-29(13-10-22)21-7-14-30(15-8-21)23-5-4-20(26)17-19(23)3/h4-6,11,17-18,21-22H,7-10,12-16H2,1-3H3,(H,28,32)
• InChIKey: MTBDSVOLVKFYHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide
• IUPAC传统名: N-(2-{1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• 别名: N-{1-[1'-(4-fluoro-2-methylphenyl)-1,4'-bipiperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.519851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40251845
• LogD (pH = 7.4): 1.772925
• Log P: 3.7610867
• 摩尔折射率: 139.5125 cm^3
• 极化性: 48.10189 Å^3
• 极化表面积: 53.4 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: 3.93
• LOG S: -7.39
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5