N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 649568
• Molecular Formular: C25H32N6O
• Molecular Mass: 432.56118
• Monoisotopic Mass: 432.26375967
• SMILES: n1cnn(c1)CCC(=O)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)CCn1cncn1
• InChI: InChI=1S/C25H32N6O/c1-21-5-2-3-7-24(21)18-29-12-8-22(9-13-29)16-30(17-23-6-4-11-26-15-23)25(32)10-14-31-20-27-19-28-31/h2-7,11,15,19-20,22H,8-10,12-14,16-18H2,1H3
• InChIKey: UBQUIQMAYDLVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-3-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-3-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0628777
• LogD (pH = 7.4): 0.49288055
• Log P: 2.302094
• Molar Refractivity: 138.9137 cm^3
• Polarizability: 48.567753 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.51
• LOG S: -2.57
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 9