N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]-N-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 599342
• Molecular Formular: C25H37N5O
• Molecular Mass: 423.59418
• Monoisotopic Mass: 423.29981083
• SMILES: C(=O)(N(Cc1[nH]ncc1)C)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(N(Cc1ccn[nH]1)C)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H37N5O/c1-28(20-23-9-14-26-27-23)25(31)22-10-18-30(19-11-22)24-12-16-29(17-13-24)15-5-8-21-6-3-2-4-7-21/h2-4,6-7,9,14,22,24H,5,8,10-13,15-20H2,1H3,(H,26,27)
• InChIKey: QUMOTUGHUPXFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]-N-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]-N-(2H-pyrazol-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-methyl-1'-(3-phenylpropyl)-N-(1H-pyrazol-5-ylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.974867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.128948
• LogD (pH = 7.4): -0.5777967
• Log P: 2.336857
• Molar Refractivity: 127.5828 cm^3
• Polarizability: 48.931305 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -3.65
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 8