N-cyclohexyl-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]piperidine-1-carboxamide

• ChemBase ID: 692084
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: C(=O)(N1CCC(NC(=O)CCc2n[nH]c(c2C)C)CC1)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCN(CC1)C(=O)NC1CCCCC1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H33N5O2/c1-14-15(2)23-24-18(14)8-9-19(26)21-17-10-12-25(13-11-17)20(27)22-16-6-4-3-5-7-16/h16-17H,3-13H2,1-2H3,(H,21,26)(H,22,27)(H,23,24)
• InChIKey: PPWPQPBYNBLLFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]piperidine-1-carboxamide
• IUPAC Traditional name: N-cyclohexyl-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]piperidine-1-carboxamide
• Synonyms: N-cyclohexyl-4-{[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]amino}piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.035192
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3062407
• LogD (pH = 7.4): 1.3064774
• Log P: 1.3064804
• Molar Refractivity: 106.4499 cm^3
• Polarizability: 40.398495 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.22
• LOG S: -3.83
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5