4-(1H-imidazol-1-ylmethyl)-1-(1-methylazepane-2-carbonyl)piperidin-4-ol

• ChemBase ID: 556756
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)N1CCC(CC1)(O)Cn1ccnc1
• InChI: InChI=1S/C17H28N4O2/c1-19-9-4-2-3-5-15(19)16(22)21-10-6-17(23,7-11-21)13-20-12-8-18-14-20/h8,12,14-15,23H,2-7,9-11,13H2,1H3
• InChIKey: LWZWFQHQIBIZBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-(1-methylazepane-2-carbonyl)piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-(1-methylazepane-2-carbonyl)piperidin-4-ol
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-[(1-methyl-2-azepanyl)carbonyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4029698
• LogD (pH = 7.4): -1.180034
• Log P: -0.0357914
• Molar Refractivity: 89.731 cm^3
• Polarizability: 34.74999 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -3.11
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3