[1-(4-{4-[(thiophen-2-ylmethyl)amino]piperidin-1-yl}benzoyl)piperidin-3-yl]methanol

• ChemBase ID: 825340
• Molecular Formular: C23H31N3O2S
• Molecular Mass: 413.57614
• Monoisotopic Mass: 413.21369825
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4sccc4)CC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccs1
• InChI: InChI=1S/C23H31N3O2S/c27-17-18-3-1-11-26(16-18)23(28)19-5-7-21(8-6-19)25-12-9-20(10-13-25)24-15-22-4-2-14-29-22/h2,4-8,14,18,20,24,27H,1,3,9-13,15-17H2
• InChIKey: DTRHVVWOAZUKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-{4-[(thiophen-2-ylmethyl)amino]piperidin-1-yl}benzoyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(4-{4-[(thiophen-2-ylmethyl)amino]piperidin-1-yl}benzoyl)piperidin-3-yl]methanol
• Synonyms: [1-(4-{4-[(2-thienylmethyl)amino]-1-piperidinyl}benzoyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6594816
• LogD (pH = 7.4): 0.57844424
• Log P: 2.4806118
• Molar Refractivity: 119.4608 cm^3
• Polarizability: 45.32933 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.83
• LOG S: -4.91
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6