N-[(3-methoxyphenyl)methyl]-3-[1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 391156
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)N1CCN(CC1)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H34N4O3/c1-24-11-13-25(14-12-24)22(28)26-10-4-6-18(17-26)8-9-21(27)23-16-19-5-3-7-20(15-19)29-2/h3,5,7,15,18H,4,6,8-14,16-17H2,1-2H3,(H,23,27)
• InChIKey: RRZKABANVMYQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-[1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-[1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-methoxybenzyl)-3-{1-[(4-methylpiperazin-1-yl)carbonyl]piperidin-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.468379
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26574677
• LogD (pH = 7.4): 1.0269804
• Log P: 1.1457598
• Molar Refractivity: 114.0552 cm^3
• Polarizability: 44.092674 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.54
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6