4-[2-(azetidine-1-carbonyl)-4-methoxyphenoxy]-1-cyclopentylpiperidine

• ChemBase ID: 862283
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: c1(C(=O)N2CCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H30N2O3/c1-25-18-7-8-20(19(15-18)21(24)23-11-4-12-23)26-17-9-13-22(14-10-17)16-5-2-3-6-16/h7-8,15-17H,2-6,9-14H2,1H3
• InChIKey: CRKHUYDYKGIZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(azetidine-1-carbonyl)-4-methoxyphenoxy]-1-cyclopentylpiperidine
• IUPAC Traditional name: 4-[2-(azetidine-1-carbonyl)-4-methoxyphenoxy]-1-cyclopentylpiperidine
• Synonyms: 4-[2-(azetidin-1-ylcarbonyl)-4-methoxyphenoxy]-1-cyclopentylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1468968
• LogD (pH = 7.4): 0.17403072
• Log P: 2.2258384
• Molar Refractivity: 102.6169 cm^3
• Polarizability: 39.635147 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.07
• LOG S: -4.44
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5