1-(1-methylpiperidin-4-yl)-N-(1H-1,2,4-triazol-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 454167
• Molecular Formular: C15H26N6O
• Molecular Mass: 306.40654
• Monoisotopic Mass: 306.21680948
• SMILES: n1c(n[nH]c1)CNC(=O)C1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1n[nH]cn1
• InChI: InChI=1S/C15H26N6O/c1-20-7-4-13(5-8-20)21-6-2-3-12(10-21)15(22)16-9-14-17-11-18-19-14/h11-13H,2-10H2,1H3,(H,16,22)(H,17,18,19)
• InChIKey: JZZYPUKMDHUTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: -0.44
• LOG S: -2.37

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.735151
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.5486712
• LogD (pH = 7.4): -3.1594822
• Log P: -1.8665264
• Molar Refractivity: 87.3708 cm^3
• Polarizability: 33.00861 Å^3
• Polar Surface Area: 77.15 Å^2