2-methyl-2-{[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]amino}propane-1,3-diol

• ChemBase ID: 531276
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(NC(CO)(CO)C)cc1
• Canonical SMILES: OCC(Nc1ccc(cn1)C(=O)N1CCCC(CC1)c1ccccc1)(CO)C
• InChI: InChI=1S/C22H29N3O3/c1-22(15-26,16-27)24-20-10-9-19(14-23-20)21(28)25-12-5-8-18(11-13-25)17-6-3-2-4-7-17/h2-4,6-7,9-10,14,18,26-27H,5,8,11-13,15-16H2,1H3,(H,23,24)
• InChIKey: GHORFURNHGWZKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-{[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]amino}propane-1,3-diol
• IUPAC Traditional name: 2-methyl-2-{[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]amino}propane-1,3-diol
• Synonyms: 2-methyl-2-({5-[(4-phenylazepan-1-yl)carbonyl]pyridin-2-yl}amino)propane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.396571
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6930139
• LogD (pH = 7.4): 1.795214
• Log P: 1.796699
• Molar Refractivity: 111.5598 cm^3
• Polarizability: 41.922726 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.35
• LOG S: -4.0
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6