{1-[3-(4-tert-butylbenzoyl)piperidine-1-carbonyl]cyclopropyl}methanol

• ChemBase ID: 676911
• Molecular Formular: C21H29NO3
• Molecular Mass: 343.45986
• Monoisotopic Mass: 343.21474379
• SMILES: C1(C(=O)N2CC(C(=O)c3ccc(C(C)(C)C)cc3)CCC2)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H29NO3/c1-20(2,3)17-8-6-15(7-9-17)18(24)16-5-4-12-22(13-16)19(25)21(14-23)10-11-21/h6-9,16,23H,4-5,10-14H2,1-3H3
• InChIKey: YBDWYPDCQMEXFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(4-tert-butylbenzoyl)piperidine-1-carbonyl]cyclopropyl}methanol
• IUPAC Traditional name: {1-[3-(4-tert-butylbenzoyl)piperidine-1-carbonyl]cyclopropyl}methanol
• Synonyms: (4-tert-butylphenyl)(1-{[1-(hydroxymethyl)cyclopropyl]carbonyl}piperidin-3-yl)methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.03
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.72

JChem

• Molar Refractivity: 98.6451 cm^3
• Polarizability: 38.29301 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.899997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0004165
• LogD (pH = 7.4): 3.0004165
• Log P: 3.0004165