N-[3-(azepan-1-yl)propyl]-N-methyl-4-(piperidin-3-yl)benzamide

• ChemBase ID: 770677
• Molecular Formular: C22H35N3O
• Molecular Mass: 357.5328
• Monoisotopic Mass: 357.27801276
• SMILES: C(=O)(c1ccc(cc1)C1CNCCC1)N(CCCN1CCCCCC1)C
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)N(CCCN1CCCCCC1)C
• InChI: InChI=1S/C22H35N3O/c1-24(14-7-17-25-15-4-2-3-5-16-25)22(26)20-11-9-19(10-12-20)21-8-6-13-23-18-21/h9-12,21,23H,2-8,13-18H2,1H3
• InChIKey: KMQLEMKABNUMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)propyl]-N-methyl-4-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)propyl]-N-methyl-4-(piperidin-3-yl)benzamide
• Synonyms: N-(3-azepan-1-ylpropyl)-N-methyl-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.802449
• LogD (pH = 7.4): -1.8994875
• Log P: 2.827796
• Molar Refractivity: 109.9013 cm^3
• Polarizability: 42.317917 Å^3
• Polar Surface Area: 35.58 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: 2.96
• LOG S: -4.33
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6