3-{1-[2-(azepan-1-yl)acetyl]piperidin-3-yl}-N-(3,5-dimethoxyphenyl)propanamide

• ChemBase ID: 342533
• Molecular Formular: C24H37N3O4
• Molecular Mass: 431.56828
• Monoisotopic Mass: 431.27840668
• SMILES: N1(C(=O)CN2CCCCCC2)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)CN2CCCCCC2)cc(c1)OC
• InChI: InChI=1S/C24H37N3O4/c1-30-21-14-20(15-22(16-21)31-2)25-23(28)10-9-19-8-7-13-27(17-19)24(29)18-26-11-5-3-4-6-12-26/h14-16,19H,3-13,17-18H2,1-2H3,(H,25,28)
• InChIKey: QGQAFEWEDNRWRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(azepan-1-yl)acetyl]piperidin-3-yl}-N-(3,5-dimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-{1-[2-(azepan-1-yl)acetyl]piperidin-3-yl}-N-(3,5-dimethoxyphenyl)propanamide
• Synonyms: 3-[1-(1-azepanylacetyl)-3-piperidinyl]-N-(3,5-dimethoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436079
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2265198
• LogD (pH = 7.4): 1.5442051
• Log P: 2.506691
• Molar Refractivity: 123.116 cm^3
• Polarizability: 47.308277 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.64
• LOG S: -3.77
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6