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

• ChemBase ID: 368644
• Molecular Formular: C22H35N5O2
• Molecular Mass: 401.5456
• Monoisotopic Mass: 401.27907539
• SMILES: N1(C(=O)CCc2nccnc2)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)CCc1nccnc1
• InChI: InChI=1S/C22H35N5O2/c1-2-26-13-3-4-20(26)17-25-21(28)7-5-18-9-14-27(15-10-18)22(29)8-6-19-16-23-11-12-24-19/h11-12,16,18,20H,2-10,13-15,17H2,1H3,(H,25,28)
• InChIKey: JPXPQTKRQXFCMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.962844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0150542
• LogD (pH = 7.4): -1.3551246
• Log P: 0.09857465
• Molar Refractivity: 113.1004 cm^3
• Polarizability: 44.172203 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -2.63
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8