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

• ChemBase ID: 763088
• Molecular Formular: C22H33N7O
• Molecular Mass: 411.54372
• Monoisotopic Mass: 411.27465871
• SMILES: n1nc(cn1CCNC(=O)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCn1nnc(c1)C
• InChI: InChI=1S/C22H33N7O/c1-18-15-29(26-25-18)13-9-24-22(30)20-5-3-10-28(17-20)21-6-11-27(12-7-21)16-19-4-2-8-23-14-19/h2,4,8,14-15,20-21H,3,5-7,9-13,16-17H2,1H3,(H,24,30)
• InChIKey: KPRZAJKGZMLWFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.57081
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.232918
• LogD (pH = 7.4): -2.3674128
• Log P: 0.3496031
• Molar Refractivity: 128.7826 cm^3
• Polarizability: 45.30464 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.29
• LOG S: -2.46
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7