N-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase ID: 498572
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: n1(cncc1)c1ccc(CN(C2CCN(CC2)C)Cc2ccncc2)cc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccncc1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H27N5/c1-25-13-8-22(9-14-25)27(17-20-6-10-23-11-7-20)16-19-2-4-21(5-3-19)26-15-12-24-18-26/h2-7,10-12,15,18,22H,8-9,13-14,16-17H2,1H3
• InChIKey: ZRUSUFZZGOBVDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: N-{[4-(imidazol-1-yl)phenyl]methyl}-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• Synonyms: N-[4-(1H-imidazol-1-yl)benzyl]-1-methyl-N-(4-pyridinylmethyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0746162
• LogD (pH = 7.4): -0.05986276
• Log P: 2.2114139
• Molar Refractivity: 120.4559 cm^3
• Polarizability: 43.215973 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.71
• LOG S: -1.84
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6