1-(2-methoxyphenyl)-4-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]piperazine

• ChemBase ID: 347091
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: N1(C(=O)C2CCN(CC2)C)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)C1CCN(CC1)C
• InChI: InChI=1S/C23H36N4O2/c1-24-12-9-19(10-13-24)23(28)27-11-5-6-20(18-27)25-14-16-26(17-15-25)21-7-3-4-8-22(21)29-2/h3-4,7-8,19-20H,5-6,9-18H2,1-2H3
• InChIKey: PNHOSGSMCMTIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(2-methoxyphenyl)-4-{1-[(1-methyl-4-piperidinyl)carbonyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.9942343
• LogD (pH = 7.4): 0.27091435
• Log P: 1.9684672
• Molar Refractivity: 118.2277 cm^3
• Polarizability: 45.528572 Å^3
• Polar Surface Area: 39.26 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 0.73
• LOG S: -1.39
• Polar Surface Area: 39.26 Å^2