N,N,3-trimethyl-4-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)benzamide

• ChemBase ID: 641261
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: C(=O)(c1cc(c(NC(=O)NCCCN2CCN(CC2)C)cc1)C)N(C)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)Nc1ccc(cc1C)C(=O)N(C)C
• InChI: InChI=1S/C19H31N5O2/c1-15-14-16(18(25)22(2)3)6-7-17(15)21-19(26)20-8-5-9-24-12-10-23(4)11-13-24/h6-7,14H,5,8-13H2,1-4H3,(H2,20,21,26)
• InChIKey: RFLCDKKCXNWRIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,3-trimethyl-4-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: N,N,3-trimethyl-4-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)benzamide
• Synonyms: N,N,3-trimethyl-4-[({[3-(4-methylpiperazin-1-yl)propyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.102351
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0282443
• LogD (pH = 7.4): -0.27392268
• Log P: 0.83822435
• Molar Refractivity: 107.342 cm^3
• Polarizability: 39.838974 Å^3
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.08
• LOG S: -3.08
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 6