N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase ID: 468255
• Molecular Formular: C21H35N5O2
• Molecular Mass: 389.5349
• Monoisotopic Mass: 389.27907539
• SMILES: N1(C(=O)CCc2c[nH]nc2)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C21H35N5O2/c1-2-25-11-3-4-19(25)16-22-20(27)7-5-17-9-12-26(13-10-17)21(28)8-6-18-14-23-24-15-18/h14-15,17,19H,2-13,16H2,1H3,(H,22,27)(H,23,24)
• InChIKey: ZJEONXQIAINUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[3-(1H-pyrazol-4-yl)propanoyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.300464
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1495795
• LogD (pH = 7.4): -0.4895135
• Log P: 0.96418756
• Molar Refractivity: 111.5254 cm^3
• Polarizability: 42.774887 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.47
• LOG S: -2.73
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 8