N-cyclopentyl-4-{4-[(thiophen-3-ylmethyl)amino]piperidin-1-yl}benzamide

• ChemBase ID: 494792
• Molecular Formular: C22H29N3OS
• Molecular Mass: 383.55016
• Monoisotopic Mass: 383.20313356
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(NCc3cscc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cscc1)NC1CCCC1
• InChI: InChI=1S/C22H29N3OS/c26-22(24-20-3-1-2-4-20)18-5-7-21(8-6-18)25-12-9-19(10-13-25)23-15-17-11-14-27-16-17/h5-8,11,14,16,19-20,23H,1-4,9-10,12-13,15H2,(H,24,26)
• InChIKey: XHEYYRSUDNPXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-{4-[(thiophen-3-ylmethyl)amino]piperidin-1-yl}benzamide
• IUPAC Traditional name: N-cyclopentyl-4-{4-[(thiophen-3-ylmethyl)amino]piperidin-1-yl}benzamide
• Synonyms: N-cyclopentyl-4-{4-[(3-thienylmethyl)amino]-1-piperidinyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.793376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49882808
• LogD (pH = 7.4): 1.6583272
• Log P: 3.658981
• Molar Refractivity: 112.7497 cm^3
• Polarizability: 42.864357 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.72
• LOG S: -5.73
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6