3-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}phenol

• ChemBase ID: 724536
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: N1(C(=O)c2cc(O)ccc2)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C23H29N3O3/c1-29-22-9-7-19(8-10-22)24-12-14-25(15-13-24)20-5-3-11-26(17-20)23(28)18-4-2-6-21(27)16-18/h2,4,6-10,16,20,27H,3,5,11-15,17H2,1H3
• InChIKey: OFDTXKZSPXJPKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}phenol
• IUPAC Traditional name: 3-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}phenol
• Synonyms: 3-({3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840087
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0116599
• LogD (pH = 7.4): 2.6453674
• Log P: 2.845126
• Molar Refractivity: 115.1528 cm^3
• Polarizability: 43.657543 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.09
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 4