1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[(3-methylpyridin-4-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 834767
• Molecular Formular: C25H35N5O
• Molecular Mass: 421.5783
• Monoisotopic Mass: 421.28416077
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCc2c(cncc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1ccncc1C
• InChI: InChI=1S/C25H35N5O/c1-19-16-26-11-6-22(19)17-27-25(31)21-7-14-30(15-8-21)24-9-12-29(13-10-24)18-23-5-3-4-20(2)28-23/h3-6,11,16,21,24H,7-10,12-15,17-18H2,1-2H3,(H,27,31)
• InChIKey: VRPXCZPKFSMMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[(3-methylpyridin-4-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[(3-methylpyridin-4-yl)methyl]piperidine-4-carboxamide
• Synonyms: N-[(3-methyl-4-pyridinyl)methyl]-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.9617748
• Log P: 1.4466845
• Molar Refractivity: 124.5619 cm^3
• Polarizability: 48.40207 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.527246
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8446887

供应商提供(Chembridge)

• Log P: 0.72
• LOG S: -3.12
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1