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

• ChemBase ID: 519990
• Molecular Formular: C20H34N6O2
• Molecular Mass: 390.52296
• Monoisotopic Mass: 390.27432436
• SMILES: n1cnn(c1)CCC(=O)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)CCn1cncn1
• InChI: InChI=1S/C20H34N6O2/c1-2-24-10-3-4-18(24)14-22-19(27)6-5-17-7-11-25(12-8-17)20(28)9-13-26-16-21-15-23-26/h15-18H,2-14H2,1H3,(H,22,27)
• InChIKey: ALJFASJQGXXVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.962844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0798442
• LogD (pH = 7.4): -1.4196792
• Log P: 0.034023054
• Molar Refractivity: 120.7909 cm^3
• Polarizability: 41.908882 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 0.77
• LOG S: -2.09