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

• ChemBase ID: 383870
• Molecular Formular: C23H32N4O2S
• Molecular Mass: 428.59078
• Monoisotopic Mass: 428.22459728
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(NCc2cscc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cscc1)NCCN1CCOCC1
• InChI: InChI=1S/C23H32N4O2S/c28-23(24-8-11-26-12-14-29-15-13-26)20-1-3-22(4-2-20)27-9-5-21(6-10-27)25-17-19-7-16-30-18-19/h1-4,7,16,18,21,25H,5-6,8-15,17H2,(H,24,28)
• InChIKey: JELJAYKGQPFGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)ethyl]-4-{4-[(thiophen-3-ylmethyl)amino]piperidin-1-yl}benzamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)ethyl]-4-{4-[(thiophen-3-ylmethyl)amino]piperidin-1-yl}benzamide
• Synonyms: N-[2-(4-morpholinyl)ethyl]-4-{4-[(3-thienylmethyl)amino]-1-piperidinyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.689931
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.746098
• LogD (pH = 7.4): 0.082913265
• Log P: 2.1044233
• Molar Refractivity: 123.4301 cm^3
• Polarizability: 46.927032 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.64
• LOG S: -3.67
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 8