3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-N,N-dimethylaniline

• ChemBase ID: 393487
• Molecular Formular: C25H34N4O2
• Molecular Mass: 422.56306
• Monoisotopic Mass: 422.26817635
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C25H34N4O2/c1-26(2)21-9-6-8-20(18-21)25(30)29-13-7-10-22(19-29)27-14-16-28(17-15-27)23-11-4-5-12-24(23)31-3/h4-6,8-9,11-12,18,22H,7,10,13-17,19H2,1-3H3
• InChIKey: YJMTXRLTTSKGGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-N,N-dimethylaniline
• IUPAC Traditional name: 3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-N,N-dimethylaniline
• Synonyms: 3-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-N,N-dimethylaniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5801071
• LogD (pH = 7.4): 3.1614738
• Log P: 3.4440596
• Molar Refractivity: 127.6005 cm^3
• Polarizability: 47.881287 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: -4.43
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 3