N,N-diethyl-1-[1-(naphthalen-2-ylmethyl)-7-oxoazepan-4-yl]piperidine-3-carboxamide

• ChemBase ID: 337981
• Molecular Formular: C27H37N3O2
• Molecular Mass: 435.60158
• Monoisotopic Mass: 435.28857744
• SMILES: N1(C(=O)CCC(N2CC(C(=O)N(CC)CC)CCC2)CC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(C(=O)CC1)Cc1ccc2c(c1)cccc2)CC
• InChI: InChI=1S/C27H37N3O2/c1-3-28(4-2)27(32)24-10-7-16-29(20-24)25-13-14-26(31)30(17-15-25)19-21-11-12-22-8-5-6-9-23(22)18-21/h5-6,8-9,11-12,18,24-25H,3-4,7,10,13-17,19-20H2,1-2H3
• InChIKey: WAUKMIDDXCQJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[1-(naphthalen-2-ylmethyl)-7-oxoazepan-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[1-(naphthalen-2-ylmethyl)-7-oxoazepan-4-yl]piperidine-3-carboxamide
• Synonyms: N,N-diethyl-1-[1-(2-naphthylmethyl)-7-oxo-4-azepanyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3638596
• LogD (pH = 7.4): 0.669021
• Log P: 3.0794315
• Molar Refractivity: 130.1128 cm^3
• Polarizability: 51.657528 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.34
• LOG S: -3.15
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4