1-(4-benzylpiperidin-1-yl)-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}propan-1-one

• ChemBase ID: 838748
• Molecular Formular: C27H37N3O
• Molecular Mass: 419.60218
• Monoisotopic Mass: 419.29366282
• SMILES: N1(C(=O)CCC2CCN(Cc3nc(ccc3)C)CC2)CCC(Cc2ccccc2)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)CCC(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H37N3O/c1-22-6-5-9-26(28-22)21-29-16-12-23(13-17-29)10-11-27(31)30-18-14-25(15-19-30)20-24-7-3-2-4-8-24/h2-9,23,25H,10-21H2,1H3
• InChIKey: RGWRGOVRXRSFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperidin-1-yl)-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperidin-1-yl)-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}propan-1-one
• Synonyms: 2-({4-[3-(4-benzyl-1-piperidinyl)-3-oxopropyl]-1-piperidinyl}methyl)-6-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4760971
• LogD (pH = 7.4): 3.2428706
• Log P: 3.9722605
• Molar Refractivity: 127.0733 cm^3
• Polarizability: 49.643574 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.91
• LOG S: -4.89
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7