3-[1-(4-methoxypyridine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase ID: 461506
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(C(=O)c2cc(ccn2)OC)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: COc1ccnc(c1)C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H30N4O3/c1-22-10-12-23(13-11-22)19(25)6-5-16-4-3-9-24(15-16)20(26)18-14-17(27-2)7-8-21-18/h7-8,14,16H,3-6,9-13,15H2,1-2H3
• InChIKey: YSUKFOUWXOTDJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-methoxypyridine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[1-(4-methoxypyridine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• Synonyms: 1-(3-{1-[(4-methoxypyridin-2-yl)carbonyl]piperidin-3-yl}propanoyl)-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0119517
• LogD (pH = 7.4): 0.39068234
• Log P: 0.5535085
• Molar Refractivity: 104.0108 cm^3
• Polarizability: 40.019527 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.0
• LOG S: -2.78
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5