N-[3-(azepane-1-carbonyl)phenyl]-3-methoxypiperidine-1-carboxamide

• ChemBase ID: 565675
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C(=O)(N1CC(OC)CCC1)Nc1cc(C(=O)N2CCCCCC2)ccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)Nc1cccc(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H29N3O3/c1-26-18-10-7-13-23(15-18)20(25)21-17-9-6-8-16(14-17)19(24)22-11-4-2-3-5-12-22/h6,8-9,14,18H,2-5,7,10-13,15H2,1H3,(H,21,25)
• InChIKey: VDGUGHTWPLIEKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepane-1-carbonyl)phenyl]-3-methoxypiperidine-1-carboxamide
• IUPAC Traditional name: N-[3-(azepane-1-carbonyl)phenyl]-3-methoxypiperidine-1-carboxamide
• Synonyms: N-[3-(azepan-1-ylcarbonyl)phenyl]-3-methoxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.050368
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.336279
• LogD (pH = 7.4): 2.3362782
• Log P: 2.336279
• Molar Refractivity: 103.2606 cm^3
• Polarizability: 38.676807 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.11
• LOG S: -2.77
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3