3-{1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 521290
• 分子式: C23H31F3N4O
• 平均质量: 436.5136496
• 单一同位素质量: 436.24499629
• SMILES: C(c1cc(CNC(=O)CCC2CCN(CC2)C(CCn2nccc2)C)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(CCn1cccn1)C
• InChI: InChI=1S/C23H31F3N4O/c1-18(8-15-30-12-3-11-28-30)29-13-9-19(10-14-29)6-7-22(31)27-17-20-4-2-5-21(16-20)23(24,25)26/h2-5,11-12,16,18-19H,6-10,13-15,17H2,1H3,(H,27,31)
• InChIKey: XLRVUZLOUKUTPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-{1-[4-(pyrazol-1-yl)butan-2-yl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-{1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.241378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1654643
• LogD (pH = 7.4): 1.1074854
• Log P: 3.621621
• 摩尔折射率: 127.1279 cm^3
• 极化性: 43.579567 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 9