N-[(3S)-2-oxoazepan-3-yl]-4-{4-[(thiophen-2-ylmethyl)amino]piperidin-1-yl}benzamide

• ChemBase ID: 393751
• Molecular Formular: C23H30N4O2S
• Molecular Mass: 426.5749
• Monoisotopic Mass: 426.20894722
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1ccc(N2CCC(NCc3sccc3)CC2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccs1
• InChI: InChI=1S/C23H30N4O2S/c28-22(26-21-5-1-2-12-24-23(21)29)17-6-8-19(9-7-17)27-13-10-18(11-14-27)25-16-20-4-3-15-30-20/h3-4,6-9,15,18,21,25H,1-2,5,10-14,16H2,(H,24,29)(H,26,28)/t21-/m0/s1
• InChIKey: FFUIDNZIYVMUMM-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-4-{4-[(thiophen-2-ylmethyl)amino]piperidin-1-yl}benzamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-4-{4-[(thiophen-2-ylmethyl)amino]piperidin-1-yl}benzamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-4-{4-[(2-thienylmethyl)amino]-1-piperidinyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.87749
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.74634796
• LogD (pH = 7.4): 0.49159095
• Log P: 2.3937578
• Molar Refractivity: 120.8114 cm^3
• Polarizability: 45.92481 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.47
• LOG S: -4.58
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6