4-[5-chloro-2-(methylamino)benzamido]-N-ethylpiperidine-1-carboxamide

• ChemBase ID: 686708
• Molecular Formular: C16H23ClN4O2
• Molecular Mass: 338.83242
• Monoisotopic Mass: 338.15095368
• SMILES: c1(C(=O)NC2CCN(C(=O)NCC)CC2)c(ccc(c1)Cl)NC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)c1cc(Cl)ccc1NC
• InChI: InChI=1S/C16H23ClN4O2/c1-3-19-16(23)21-8-6-12(7-9-21)20-15(22)13-10-11(17)4-5-14(13)18-2/h4-5,10,12,18H,3,6-9H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: VCERCOKMGYLLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-chloro-2-(methylamino)benzamido]-N-ethylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-[5-chloro-2-(methylamino)benzamido]-N-ethylpiperidine-1-carboxamide
• Synonyms: 4-{[5-chloro-2-(methylamino)benzoyl]amino}-N-ethylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.51195
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2746255
• LogD (pH = 7.4): 1.2750189
• Log P: 1.2750239
• Molar Refractivity: 93.076 cm^3
• Polarizability: 34.396587 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.99
• LOG S: -4.22
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 4