N,N-dimethyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}aniline

• ChemBase ID: 531004
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: CN(c1ccccc1C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C23H27N5O/c1-26(2)21-10-4-3-9-20(21)23(29)28-13-6-8-19(17-28)22-25-12-14-27(22)16-18-7-5-11-24-15-18/h3-5,7,9-12,14-15,19H,6,8,13,16-17H2,1-2H3
• InChIKey: NSVLJBVTSAYCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}aniline
• IUPAC Traditional name: N,N-dimethyl-2-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}aniline
• Synonyms: N,N-dimethyl-2-({3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7248085
• LogD (pH = 7.4): 2.5107288
• Log P: 2.5399632
• Molar Refractivity: 115.7485 cm^3
• Polarizability: 43.32562 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.83
• LOG S: -1.45
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5