N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 628085
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1cnn(c1)CCC(=O)N(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCc1ccccc1)C)CCn1cncn1
• InChI: InChI=1S/C19H27N5O/c1-22(19(25)10-13-24-16-20-15-21-24)18-8-5-11-23(14-18)12-9-17-6-3-2-4-7-17/h2-4,6-7,15-16,18H,5,8-14H2,1H3
• InChIKey: QJEUVNBLNGLCCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.426066
• LogD (pH = 7.4): 0.2921878
• Log P: 1.5673351
• Molar Refractivity: 111.133 cm^3
• Polarizability: 38.033833 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.63
• LOG S: -1.79
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7