2-(3-chlorophenyl)-N-[4-(4-{methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase ID: 513650
• Molecular Formular: C27H34ClN5O
• Molecular Mass: 480.04476
• Monoisotopic Mass: 479.24518841
• SMILES: n1c(cc([nH]1)CCC)CN(C1CCN(c2ccc(NC(=O)Cc3cc(Cl)ccc3)cc2)CC1)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C1CCN(CC1)c1ccc(cc1)NC(=O)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C27H34ClN5O/c1-3-5-23-18-24(31-30-23)19-32(2)25-12-14-33(15-13-25)26-10-8-22(9-11-26)29-27(34)17-20-6-4-7-21(28)16-20/h4,6-11,16,18,25H,3,5,12-15,17,19H2,1-2H3,(H,29,34)(H,30,31)
• InChIKey: NVRBVEAMWCZPFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-N-[4-(4-{methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-(3-chlorophenyl)-N-[4-(4-{methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• Synonyms: 2-(3-chlorophenyl)-N-[4-(4-{methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}-1-piperidinyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6482472
• LogD (pH = 7.4): 4.4083157
• Log P: 5.060972
• Molar Refractivity: 142.3799 cm^3
• Polarizability: 53.334618 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.85
• LOG S: -7.18
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 7