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

• ChemBase ID: 704030
• Molecular Formular: C21H38N6O2
• Molecular Mass: 406.56542
• Monoisotopic Mass: 406.30562449
• SMILES: n1cnn(c1)CCC(=O)N(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCn1cncn1)CC1CCCN1CC
• InChI: InChI=1S/C21H38N6O2/c1-3-25-9-4-5-20(25)16-26(21(28)8-12-27-18-22-17-23-27)15-19-6-10-24(11-7-19)13-14-29-2/h17-20H,3-16H2,1-2H3
• InChIKey: VZMQDFPKKDSVAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -5.828484
• LogD (pH = 7.4): -2.4809968
• Log P: 0.35144016
• Molar Refractivity: 127.8266 cm^3
• Polarizability: 44.74698 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.84
• LOG S: 0.15
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 9