N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase ID: 495255
• Molecular Formular: C24H34FN5O2
• Molecular Mass: 443.5574632
• Monoisotopic Mass: 443.26965357
• SMILES: n1cnn(c1)CCCC(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)CCCn1cncn1
• InChI: InChI=1S/C24H34FN5O2/c25-23-7-2-1-5-21(23)16-28-12-9-20(10-13-28)15-29(17-22-6-4-14-32-22)24(31)8-3-11-30-19-26-18-27-30/h1-2,5,7,18-20,22H,3-4,6,8-17H2
• InChIKey: XAXNOWQDJLNFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide
• Synonyms: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.35817733
• LogD (pH = 7.4): 1.4086497
• Log P: 2.131824
• Molar Refractivity: 134.6429 cm^3
• Polarizability: 46.95514 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.07
• LOG S: -3.02
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 10