1-cyclopropanecarbonyl-4-[3-(phenoxymethyl)piperidine-1-carbonyl]piperidine

• ChemBase ID: 678925
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: N1(C(=O)C2CCN(C(=O)C3CC3)CC2)CC(COc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H30N2O3/c25-21(18-8-9-18)23-13-10-19(11-14-23)22(26)24-12-4-5-17(15-24)16-27-20-6-2-1-3-7-20/h1-3,6-7,17-19H,4-5,8-16H2
• InChIKey: RXTOQPVDYPTHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-4-[3-(phenoxymethyl)piperidine-1-carbonyl]piperidine
• IUPAC Traditional name: 1-cyclopropanecarbonyl-4-[3-(phenoxymethyl)piperidine-1-carbonyl]piperidine
• Synonyms: 1-{[1-(cyclopropylcarbonyl)-4-piperidinyl]carbonyl}-3-(phenoxymethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0647473
• LogD (pH = 7.4): 2.0647488
• Log P: 2.0647488
• Molar Refractivity: 104.3594 cm^3
• Polarizability: 40.7028 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -4.15
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5