(3S,5R)-N3-(4-methylphenyl)-N5-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3,5-dicarboxamide

• ChemBase ID: 734931
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)N[C@@H]2CC[C@H](CC2)O)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O3/c1-13-2-4-16(5-3-13)22-19(25)14-10-15(12-21-11-14)20(26)23-17-6-8-18(24)9-7-17/h2-5,14-15,17-18,21,24H,6-12H2,1H3,(H,22,25)(H,23,26)/t14-,15+,17-,18-/m0/s1
• InChIKey: FLIZQRAFAQBDQS-MVJTYMMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-N3-(4-methylphenyl)-N5-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3S,5R)-N3-(4-methylphenyl)-N5-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3,5-dicarboxamide
• Synonyms: (3R*,5S*)-N-(trans-4-hydroxycyclohexyl)-N'-(4-methylphenyl)piperidine-3,5-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.254173
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.8431721
• LogD (pH = 7.4): -0.36696488
• Log P: 1.1918004
• Molar Refractivity: 101.7283 cm^3
• Polarizability: 39.131626 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.71
• LOG S: -2.43
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 4