3-{methyl[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]amino}propan-1-ol

• ChemBase ID: 693303
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(N(CCCO)C)cc1
• Canonical SMILES: OCCCN(c1ccc(cn1)C(=O)N1CCCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C22H29N3O2/c1-24(13-6-16-26)21-11-10-20(17-23-21)22(27)25-14-5-9-19(12-15-25)18-7-3-2-4-8-18/h2-4,7-8,10-11,17,19,26H,5-6,9,12-16H2,1H3
• InChIKey: YXGIKNPTSHAZPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7480218
• LogD (pH = 7.4): 2.8403583
• Log P: 2.841683
• Molar Refractivity: 110.0593 cm^3
• Polarizability: 41.301216 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -4.2
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6