4-(4-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 618550
• Molecular Formular: C29H31N5OS
• Molecular Mass: 497.65434
• Monoisotopic Mass: 497.22493164
• SMILES: n1c(csc1CCNC1CCN(c2ccc(C(=O)NCc3cnccc3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCc1scc(n1)c1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C29H31N5OS/c35-29(32-20-22-5-4-15-30-19-22)24-8-10-26(11-9-24)34-17-13-25(14-18-34)31-16-12-28-33-27(21-36-28)23-6-2-1-3-7-23/h1-11,15,19,21,25,31H,12-14,16-18,20H2,(H,32,35)
• InChIKey: PWJDDNPWODFDSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-(4-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 4-(4-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}-1-piperidinyl)-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.607461
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7636274
• LogD (pH = 7.4): 1.782716
• Log P: 4.0326858
• Molar Refractivity: 145.6854 cm^3
• Polarizability: 56.774845 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.58
• LOG S: -7.34
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 9