4-(4-methylpiperazin-1-yl)-N-[(1r,4r)-4-methoxycyclohexyl]benzamide

• ChemBase ID: 388945
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(=O)(N[C@@H]1CC[C@H](CC1)OC)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CO[C@@H]1CC[C@H](CC1)NC(=O)c1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C19H29N3O2/c1-21-11-13-22(14-12-21)17-7-3-15(4-8-17)19(23)20-16-5-9-18(24-2)10-6-16/h3-4,7-8,16,18H,5-6,9-14H2,1-2H3,(H,20,23)/t16-,18-
• InChIKey: QWSVLOCEIFBJNR-SAABIXHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)-N-[(1r,4r)-4-methoxycyclohexyl]benzamide
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)-N-[(1r,4r)-4-methoxycyclohexyl]benzamide
• Synonyms: N-(trans-4-methoxycyclohexyl)-4-(4-methylpiperazin-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.788183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18555197
• LogD (pH = 7.4): 1.5371081
• Log P: 2.0584042
• Molar Refractivity: 97.9467 cm^3
• Polarizability: 37.156803 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -3.1
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4