N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 422001
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)CCC(C(=O)NCc2n[nH]c(c2)C2CC2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C20H25N5O2/c26-19-7-6-15(13-25(19)10-8-16-3-1-2-9-21-16)20(27)22-12-17-11-18(24-23-17)14-4-5-14/h1-3,9,11,14-15H,4-8,10,12-13H2,(H,22,27)(H,23,24)
• InChIKey: YUOQMPMZDOJXBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.650782
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39867055
• LogD (pH = 7.4): 0.4421796
• Log P: 0.4427658
• Molar Refractivity: 101.3142 cm^3
• Polarizability: 38.823624 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.12
• LOG S: -3.81
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7