1-[1-(2-phenylethyl)piperidin-4-yl]-N-(1H-1,2,4-triazol-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 775755
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: n1c(n[nH]c1)CNC(=O)C1CN(C2CCN(CC2)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCc1n[nH]cn1
• InChI: InChI=1S/C22H32N6O/c29-22(23-15-21-24-17-25-26-21)19-7-4-11-28(16-19)20-9-13-27(14-10-20)12-8-18-5-2-1-3-6-18/h1-3,5-6,17,19-20H,4,7-16H2,(H,23,29)(H,24,25,26)
• InChIKey: KAIPIBJZGPEZHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-phenylethyl)piperidin-4-yl]-N-(1H-1,2,4-triazol-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(2-phenylethyl)piperidin-4-yl]-N-(1H-1,2,4-triazol-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(2-phenylethyl)-N-(1H-1,2,4-triazol-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 1.51
• LOG S: -3.38
• Polar Surface Area: 77.15 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.748672
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8296182
• LogD (pH = 7.4): -1.2598885
• Log P: 0.15853596
• Molar Refractivity: 116.7384 cm^3
• Polarizability: 44.35611 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 7