N3-{[1-(phenoxymethyl)cyclopropyl]methyl}piperidine-1,3-dicarboxamide

• ChemBase ID: 863949
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)N)CC(C(=O)NCC2(CC2)COc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C18H25N3O3/c19-17(23)21-10-4-5-14(11-21)16(22)20-12-18(8-9-18)13-24-15-6-2-1-3-7-15/h1-3,6-7,14H,4-5,8-13H2,(H2,19,23)(H,20,22)
• InChIKey: YCMVHBAOVCBAHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{[1-(phenoxymethyl)cyclopropyl]methyl}piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-{[1-(phenoxymethyl)cyclopropyl]methyl}piperidine-1,3-dicarboxamide
• Synonyms: N~3~-{[1-(phenoxymethyl)cyclopropyl]methyl}-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.94122803
• LogD (pH = 7.4): 0.9412284
• Log P: 0.9412284
• Molar Refractivity: 90.2575 cm^3
• Polarizability: 35.21556 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.23
• LOG S: -3.12
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6