1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-(hydroxymethyl)azepan-4-ol

• ChemBase ID: 696859
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: c1(c(N(C2CCCCC2)C)nccc1)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C20H31N3O3/c1-22(16-7-3-2-4-8-16)18-17(9-5-12-21-18)19(25)23-13-6-10-20(26,15-24)11-14-23/h5,9,12,16,24,26H,2-4,6-8,10-11,13-15H2,1H3
• InChIKey: ZZRNJWOWBGMZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-(hydroxymethyl)azepan-4-ol
• IUPAC Traditional name: 1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-(hydroxymethyl)azepan-4-ol
• Synonyms: 1-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}carbonyl)-4-(hydroxymethyl)-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4812105
• LogD (pH = 7.4): 1.6222682
• Log P: 1.6244267
• Molar Refractivity: 103.08 cm^3
• Polarizability: 38.980152 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -2.58
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4