4-(4-chlorophenyl)-1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]butan-1-one

• ChemBase ID: 588731
• Molecular Formular: C24H30ClNO3
• Molecular Mass: 415.9529
• Monoisotopic Mass: 415.19142151
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C24H30ClNO3/c1-29-22-7-2-6-20(15-22)16-24(18-27)13-4-14-26(17-24)23(28)8-3-5-19-9-11-21(25)12-10-19/h2,6-7,9-12,15,27H,3-5,8,13-14,16-18H2,1H3
• InChIKey: ZGCNMRLKAZHPFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]butan-1-one
• Synonyms: [1-[4-(4-chlorophenyl)butanoyl]-3-(3-methoxybenzyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.477855
• LogD (pH = 7.4): 4.4778557
• Log P: 4.4778557
• Molar Refractivity: 116.9336 cm^3
• Polarizability: 45.654453 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -5.28
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7