1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 695920
• Molecular Formular: C25H38N6O
• Molecular Mass: 438.60882
• Monoisotopic Mass: 438.31070987
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C25H38N6O/c1-3-11-31-19-23(20(2)28-31)18-29-12-8-24(9-13-29)30-14-6-22(7-15-30)25(32)27-17-21-5-4-10-26-16-21/h4-5,10,16,19,22,24H,3,6-9,11-15,17-18H2,1-2H3,(H,27,32)
• InChIKey: YXXAUDFSVMGEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.451837
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2351213
• LogD (pH = 7.4): -1.083239
• Log P: 1.376654
• Molar Refractivity: 140.3758 cm^3
• Polarizability: 49.776695 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.66
• LOG S: -3.41
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6