(3S,5R)-1-(5-methylhexanoyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 712315
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1(C[C@H](C(=O)NCc2ccncc2)C[C@@H](C1)C(=O)O)C(=O)CCCC(C)C
• Canonical SMILES: CC(CCCC(=O)N1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C20H29N3O4/c1-14(2)4-3-5-18(24)23-12-16(10-17(13-23)20(26)27)19(25)22-11-15-6-8-21-9-7-15/h6-9,14,16-17H,3-5,10-13H2,1-2H3,(H,22,25)(H,26,27)/t16-,17+/m1/s1
• InChIKey: QBVQTVXVZKPRBT-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-(5-methylhexanoyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-(5-methylhexanoyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-(5-methylhexanoyl)-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9646995
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13953704
• LogD (pH = 7.4): -1.7535645
• Log P: 0.16249768
• Molar Refractivity: 100.7262 cm^3
• Polarizability: 39.284252 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.1
• LOG S: -1.58
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 8