methyl 3-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}amino)benzoate

• ChemBase ID: 565047
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: C(=O)(N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1)Nc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H29N3O4/c1-14-12-23(13-15(2)27-14)18-7-9-22(10-8-18)20(25)21-17-6-4-5-16(11-17)19(24)26-3/h4-6,11,14-15,18H,7-10,12-13H2,1-3H3,(H,21,25)/t14-,15+
• InChIKey: TYJPLGDFQCEOOO-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}amino)benzoate
• IUPAC Traditional name: methyl 3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonylamino}benzoate
• Synonyms: methyl 3-[({4-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}carbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.004707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48311967
• LogD (pH = 7.4): 1.2793186
• Log P: 1.9696954
• Molar Refractivity: 104.7796 cm^3
• Polarizability: 39.957226 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.16
• LOG S: -3.78
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4