4-fluoro-1-(5-{1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperidine

• ChemBase ID: 579770
• Molecular Formular: C19H25FN4OS
• Molecular Mass: 376.4914032
• Monoisotopic Mass: 376.17331066
• SMILES: c1(sc(C2N(Cc3n[nH]c(c3)C)CCC2)cc1)C(=O)N1CCC(CC1)F
• Canonical SMILES: FC1CCN(CC1)C(=O)c1ccc(s1)C1CCCN1Cc1n[nH]c(c1)C
• InChI: InChI=1S/C19H25FN4OS/c1-13-11-15(22-21-13)12-24-8-2-3-16(24)17-4-5-18(26-17)19(25)23-9-6-14(20)7-10-23/h4-5,11,14,16H,2-3,6-10,12H2,1H3,(H,21,22)
• InChIKey: AVPKRFQRNFZHCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-(5-{1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 4-fluoro-1-(5-{1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperidine
• Synonyms: 4-fluoro-1-[(5-{1-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.48518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0208584
• LogD (pH = 7.4): 2.1638944
• Log P: 2.242362
• Molar Refractivity: 102.3174 cm^3
• Polarizability: 38.212505 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.73
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4