(3R,5S)-N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 756447
• Molecular Formular: C19H30N4O3S
• Molecular Mass: 394.5315
• Monoisotopic Mass: 394.20386184
• SMILES: n1c(c(sc1CCCNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)C)C
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H30N4O3S/c1-13-14(2)27-17(22-13)4-3-5-21-18(24)15-10-16(12-20-11-15)19(25)23-6-8-26-9-7-23/h15-16,20H,3-12H2,1-2H3,(H,21,24)/t15-,16+/m1/s1
• InChIKey: PLBISINHTCMPLR-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.538846
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0235083
• LogD (pH = 7.4): -1.5461854
• Log P: 0.012771394
• Molar Refractivity: 104.6664 cm^3
• Polarizability: 40.63911 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.82
• LOG S: -2.78
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6