(3S,5R)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 500201
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: [C@@H]1(C(=O)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)Cc1[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)CN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H25N5O3/c1-2-15-8-17(23-22-15)12-24-10-13(7-14(11-24)19(26)27)18(25)21-9-16-5-3-4-6-20-16/h3-6,8,13-14H,2,7,9-12H2,1H3,(H,21,25)(H,22,23)(H,26,27)/t13-,14+/m1/s1
• InChIKey: ZVRSQVKLGFPRGE-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-[(5-ethyl-2H-pyrazol-3-yl)methyl]-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.001632
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1570673
• LogD (pH = 7.4): -2.201017
• Log P: -2.1488185
• Molar Refractivity: 100.3502 cm^3
• Polarizability: 38.554565 Å^3
• Polar Surface Area: 111.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.15
• LOG S: -1.79
• Polar Surface Area: 111.21 Å^2
• Rotatable Bonds: 7