4-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-N,N-dimethylaniline

• ChemBase ID: 441374
• Molecular Formular: C25H34N4O2
• Molecular Mass: 422.56306
• Monoisotopic Mass: 422.26817635
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C25H34N4O2/c1-26(2)21-8-6-20(7-9-21)25(30)29-14-4-5-23(19-29)28-17-15-27(16-18-28)22-10-12-24(31-3)13-11-22/h6-13,23H,4-5,14-19H2,1-3H3
• InChIKey: ZIYNJBBQNQQGMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3541405
• LogD (pH = 7.4): 3.0316334
• Log P: 3.4440596
• Molar Refractivity: 127.6005 cm^3
• Polarizability: 47.878284 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -4.33
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 3