N-({1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 503785
• Molecular Formular: C20H25F3N4O
• Molecular Mass: 394.4339096
• Monoisotopic Mass: 394.1980461
• SMILES: C(c1cc(C(=O)NCC2CN(CCCn3nccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C20H25F3N4O/c21-20(22,23)18-7-1-6-17(13-18)19(28)24-14-16-5-2-9-26(15-16)10-4-12-27-11-3-8-25-27/h1,3,6-8,11,13,16H,2,4-5,9-10,12,14-15H2,(H,24,28)
• InChIKey: MQHKREWNKKCSGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-({1-[3-(pyrazol-1-yl)propyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• Synonyms: N-({1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}methyl)-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.586368
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.58375955
• LogD (pH = 7.4): 0.8404107
• Log P: 2.7439148
• Molar Refractivity: 114.0349 cm^3
• Polarizability: 37.895287 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -5.42
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7