N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 598624
• Molecular Formular: C21H31N7O
• Molecular Mass: 397.51714
• Monoisotopic Mass: 397.25900865
• SMILES: n1c(n[nH]c1C)CNC(=O)C1CN(C2CCN(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C21H31N7O/c1-16-24-20(26-25-16)13-23-21(29)18-3-2-10-28(15-18)19-6-11-27(12-7-19)14-17-4-8-22-9-5-17/h4-5,8-9,18-19H,2-3,6-7,10-15H2,1H3,(H,23,29)(H,24,25,26)
• InChIKey: OWDJKIWWHIVVAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -4.3647065
• LogD (pH = 7.4): -2.2198806
• Log P: -0.7854028
• Molar Refractivity: 114.2672 cm^3
• Polarizability: 43.454636 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.97068
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 2
• Log P: -0.43
• LOG S: -1.74
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6