5-[3-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 353022
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)c2cnc(cc2)N)CCC1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H23N5O/c22-19-9-8-17(13-24-19)21(27)26-11-4-7-18(15-26)20-23-10-12-25(20)14-16-5-2-1-3-6-16/h1-3,5-6,8-10,12-13,18H,4,7,11,14-15H2,(H2,22,24)
• InChIKey: ZDBVDLXVNMNBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: 5-[3-(1-benzylimidazol-2-yl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: 5-{[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.365286
• LogD (pH = 7.4): 2.1679757
• Log P: 2.1974509
• Molar Refractivity: 106.3338 cm^3
• Polarizability: 39.643147 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.65
• LOG S: -3.24
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4