N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 324350
• Molecular Formular: C25H37N5O
• Molecular Mass: 423.59418
• Monoisotopic Mass: 423.29981083
• SMILES: n1(nccc1)c1cc(CN2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C25H37N5O/c1-27-16-11-23(12-17-27)28(2)25(31)10-9-21-7-4-14-29(19-21)20-22-6-3-8-24(18-22)30-15-5-13-26-30/h3,5-6,8,13,15,18,21,23H,4,7,9-12,14,16-17,19-20H2,1-2H3
• InChIKey: MPIBMCVQFIUJCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-methyl-N-(1-methyl-4-piperidinyl)-3-{1-[3-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.6861625
• LogD (pH = 7.4): -0.36780867
• Log P: 2.4519112
• Molar Refractivity: 127.5101 cm^3
• Polarizability: 49.69403 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.3
• LOG S: -2.98
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 7