1-[(4-chlorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 345863
• Molecular Formular: C17H25ClN2O
• Molecular Mass: 308.8462
• Monoisotopic Mass: 308.16554111
• SMILES: N1(Cc2ccc(Cl)cc2)CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc(cc1)Cl)CN1CCCC1
• InChI: InChI=1S/C17H25ClN2O/c18-16-5-3-15(4-6-16)13-19-11-7-17(21,8-12-19)14-20-9-1-2-10-20/h3-6,21H,1-2,7-14H2
• InChIKey: IQLUBLQIHYIWAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• Synonyms: 1-(4-chlorobenzyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.330435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1359344
• LogD (pH = 7.4): -0.66964036
• Log P: 2.1849575
• Molar Refractivity: 88.5795 cm^3
• Polarizability: 34.657665 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -2.69
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4