N-[2-(piperidin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 842485
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)NCCN1CCCCC1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCN1CCCCC1
• InChI: InChI=1S/C18H26N2O2/c21-18(19-9-12-20-10-4-1-5-11-20)16-8-13-22-17-7-3-2-6-15(17)14-16/h2-3,6-7,16H,1,4-5,8-14H2,(H,19,21)
• InChIKey: XMBIYRGRIORDDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperidin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[2-(piperidin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-(2-piperidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.784275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4690023
• LogD (pH = 7.4): 1.3024846
• Log P: 2.253089
• Molar Refractivity: 88.1527 cm^3
• Polarizability: 34.379395 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -3.54
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4