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

• ChemBase编号: 640905
• 分子式: C27H33FN4O
• 平均质量: 448.5755232
• 单一同位素质量: 448.26383992
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)ccc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C27H33FN4O/c1-20-16-21(2)32(30-20)26-5-3-4-24(17-26)19-31-14-12-22(13-15-31)8-11-27(33)29-18-23-6-9-25(28)10-7-23/h3-7,9-10,16-17,22H,8,11-15,18-19H2,1-2H3,(H,29,33)
• InChIKey: MNDAARRPTLMEER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.013162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0128477
• LogD (pH = 7.4): 2.4735208
• Log P: 4.321582
• 摩尔折射率: 131.8095 cm^3
• 极化性: 50.592457 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: 4.68
• LOG S: -6.63
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8