2-{4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-ol

• ChemBase ID: 836716
• Molecular Formular: C20H29FN2O3
• Molecular Mass: 364.4542632
• Monoisotopic Mass: 364.21622102
• SMILES: N1(C(=O)C2CCN(CC2)CCO)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: OCCN1CCC(CC1)C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN2O3/c21-18-3-5-19(6-4-18)26-15-16-2-1-9-23(14-16)20(25)17-7-10-22(11-8-17)12-13-24/h3-6,16-17,24H,1-2,7-15H2
• InChIKey: QDHVIPVFZACTQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}ethanol
• Synonyms: 2-[4-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-1-piperidinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4613509
• LogD (pH = 7.4): 0.26405382
• Log P: 1.5106583
• Molar Refractivity: 99.1977 cm^3
• Polarizability: 38.361584 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -4.17
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6