(3S,5R)-N3-cyclopropyl-N5-(4-fluorophenyl)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 423603
• Molecular Formular: C20H28FN3O2
• Molecular Mass: 361.4536232
• Monoisotopic Mass: 361.21655537
• SMILES: [C@H]1(C(=O)NC2CC2)C[C@@H](C(=O)Nc2ccc(F)cc2)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@@H](C1)C(=O)NC1CC1)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C20H28FN3O2/c1-13(2)10-24-11-14(9-15(12-24)20(26)23-18-7-8-18)19(25)22-17-5-3-16(21)4-6-17/h3-6,13-15,18H,7-12H2,1-2H3,(H,22,25)(H,23,26)/t14-,15+/m1/s1
• InChIKey: MJCXUIXKURTDPJ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-N3-cyclopropyl-N5-(4-fluorophenyl)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3S,5R)-N3-cyclopropyl-N5-(4-fluorophenyl)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• Synonyms: (3S,5R)-N-cyclopropyl-N'-(4-fluorophenyl)-1-isobutyl-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.180741
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.93719023
• LogD (pH = 7.4): 0.123972066
• Log P: 2.5014446
• Molar Refractivity: 100.4699 cm^3
• Polarizability: 38.254272 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.86
• LOG S: -3.92
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5