1-(1-cyclopropanecarbonylpiperidine-4-carbonyl)-2-(3-fluorophenyl)azepane

• ChemBase ID: 577624
• Molecular Formular: C22H29FN2O2
• Molecular Mass: 372.4762632
• Monoisotopic Mass: 372.2213064
• SMILES: N1(C(=O)C2CCN(C(=O)C3CC3)CC2)C(c2cc(F)ccc2)CCCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCCN1C(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H29FN2O2/c23-19-6-4-5-18(15-19)20-7-2-1-3-12-25(20)22(27)17-10-13-24(14-11-17)21(26)16-8-9-16/h4-6,15-17,20H,1-3,7-14H2
• InChIKey: LFMPBBCPXOBSCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclopropanecarbonylpiperidine-4-carbonyl)-2-(3-fluorophenyl)azepane
• IUPAC Traditional name: 1-(1-cyclopropanecarbonylpiperidine-4-carbonyl)-2-(3-fluorophenyl)azepane
• Synonyms: 1-{[1-(cyclopropylcarbonyl)-4-piperidinyl]carbonyl}-2-(3-fluorophenyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.132255
• LogD (pH = 7.4): 3.132257
• Log P: 3.1322572
• Molar Refractivity: 102.8982 cm^3
• Polarizability: 39.685436 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.28
• LOG S: -4.72
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3