N-cyclopropyl-3-{1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl}propanamide

• ChemBase ID: 390787
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CC1)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C23H34N4O2/c1-25-14-16-26(17-15-25)21-7-3-19(4-8-21)23(29)27-12-10-18(11-13-27)2-9-22(28)24-20-5-6-20/h3-4,7-8,18,20H,2,5-6,9-17H2,1H3,(H,24,28)
• InChIKey: UZKZJCVLORUATD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl}propanamide
• Synonyms: N-cyclopropyl-3-{1-[4-(4-methyl-1-piperazinyl)benzoyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.520166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42727697
• LogD (pH = 7.4): 1.2949461
• Log P: 1.8149805
• Molar Refractivity: 116.8966 cm^3
• Polarizability: 44.311874 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.6
• LOG S: -4.16
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6