1-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]cyclopropan-1-amine

• ChemBase ID: 441846
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1(C(=O)C2(CC2)N)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(C1(N)CC1)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c23-22(12-13-22)21(26)24-14-4-5-17(15-24)20(25)16-8-10-19(11-9-16)27-18-6-2-1-3-7-18/h1-3,6-11,17H,4-5,12-15,23H2
• InChIKey: HSSZBCQUIHHASH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]cyclopropan-1-amine
• IUPAC Traditional name: 1-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]cyclopropan-1-amine
• Synonyms: {1-[(1-aminocyclopropyl)carbonyl]piperidin-3-yl}(4-phenoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.501575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22885387
• LogD (pH = 7.4): 1.9194125
• Log P: 2.67019
• Molar Refractivity: 103.1558 cm^3
• Polarizability: 40.399105 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.42
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5