N-[(3-methoxyphenyl)methyl]-3-{1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 500941
• Molecular Formular: C25H36N4O3
• Molecular Mass: 440.57834
• Monoisotopic Mass: 440.27874103
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)C)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C25H36N4O3/c1-18-23(19(2)28(3)27-18)11-13-25(31)29-14-6-8-20(17-29)10-12-24(30)26-16-21-7-5-9-22(15-21)32-4/h5,7,9,15,20H,6,8,10-14,16-17H2,1-4H3,(H,26,30)
• InChIKey: RNJXJXNMJZENOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-{1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-{1-[3-(trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide
• Synonyms: N-(3-methoxybenzyl)-3-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.523858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2200131
• LogD (pH = 7.4): 2.2225018
• Log P: 2.2225337
• Molar Refractivity: 137.5025 cm^3
• Polarizability: 48.318584 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -5.57
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8