N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 417384
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)Nc1c(c(N2CCCC2)ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C22H31N5O/c1-18-20(6-4-7-21(18)25-12-2-3-13-25)24-22(28)26-15-8-19(9-16-26)10-17-27-14-5-11-23-27/h4-7,11,14,19H,2-3,8-10,12-13,15-17H2,1H3,(H,24,28)
• InChIKey: ZGUXHLHIJZYMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(2-methyl-3-pyrrolidin-1-ylphenyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.499001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3620381
• LogD (pH = 7.4): 3.4162467
• Log P: 3.4169836
• Molar Refractivity: 126.3223 cm^3
• Polarizability: 42.526848 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.81
• LOG S: -4.38
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5