5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase ID: 833976
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: N1(C(=O)c2cnc(NC)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: CNc1ccc(cn1)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C16H21N5O/c1-17-15-5-4-14(9-19-15)16(22)21-7-2-3-13(11-21)10-20-8-6-18-12-20/h4-6,8-9,12-13H,2-3,7,10-11H2,1H3,(H,17,19)
• InChIKey: PRSKMUQLPIYMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC Traditional name: 5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-methylpyridin-2-amine
• Synonyms: 5-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-N-methyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13189846
• LogD (pH = 7.4): 0.46761507
• Log P: 0.5380475
• Molar Refractivity: 87.3719 cm^3
• Polarizability: 31.980173 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -3.13
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3