(3R,5R)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 554262
• Molecular Formular: C19H31N5O3
• Molecular Mass: 377.48114
• Monoisotopic Mass: 377.24268988
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1)C
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H31N5O3/c1-13-17(14(2)23-22-13)4-3-5-21-18(25)15-10-16(12-20-11-15)19(26)24-6-8-27-9-7-24/h15-16,20H,3-12H2,1-2H3,(H,21,25)(H,22,23)/t15-,16-/m1/s1
• InChIKey: YJPKMCWXKWMDLZ-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5R)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5R*)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059638
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.6922348
• LogD (pH = 7.4): -2.212732
• Log P: -0.6537474
• Molar Refractivity: 103.8134 cm^3
• Polarizability: 39.656773 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.13
• LOG S: -3.37
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 6