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

• ChemBase ID: 857278
• Molecular Formular: C19H30N4O2S
• Molecular Mass: 378.5321
• Monoisotopic Mass: 378.20894722
• SMILES: n1c(c(sc1CCC)CNC(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)CNC1)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C19H30N4O2S/c1-3-6-17-22-13(2)16(26-17)12-21-18(24)14-9-15(11-20-10-14)19(25)23-7-4-5-8-23/h14-15,20H,3-12H2,1-2H3,(H,21,24)/t14-,15+/m1/s1
• InChIKey: RKNWOFOUFVKQSQ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.396297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2432604
• LogD (pH = 7.4): -0.7659725
• Log P: 0.7929768
• Molar Refractivity: 102.7479 cm^3
• Polarizability: 39.91583 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -2.97
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6