3-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 337432
• 分子式: C23H33FN4O
• 平均质量: 400.5327232
• 单一同位素质量: 400.26383992
• SMILES: n1(nc(cc1C)C)CC(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C23H33FN4O/c1-17-14-18(2)28(26-17)16-19(3)27-12-10-20(11-13-27)6-9-23(29)25-15-21-4-7-22(24)8-5-21/h4-5,7-8,14,19-20H,6,9-13,15-16H2,1-3H3,(H,25,29)
• InChIKey: ZYMNMQYRVTXIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-piperidinyl}-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.097854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16188389
• LogD (pH = 7.4): 1.280454
• Log P: 3.1574461
• 摩尔折射率: 126.2464 cm^3
• 极化性: 43.92784 Å^3
• 极化表面积: 50.16 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: 3.29
• LOG S: -5.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8