4-(1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine

• ChemBase ID: 599111
• Molecular Formular: C21H33N3O2S
• Molecular Mass: 391.57062
• Monoisotopic Mass: 391.22934831
• SMILES: C(=O)(C1CN(C2CCN(Cc3sc(cc3)C)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C21H33N3O2S/c1-17-4-5-20(27-17)16-22-9-6-19(7-10-22)24-8-2-3-18(15-24)21(25)23-11-13-26-14-12-23/h4-5,18-19H,2-3,6-16H2,1H3
• InChIKey: BPLZQLQZRKWEGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• IUPAC Traditional name: 4-(1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• Synonyms: 1'-[(5-methyl-2-thienyl)methyl]-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.1064808
• LogD (pH = 7.4): -0.7354756
• Log P: 2.151118
• Molar Refractivity: 110.916 cm^3
• Polarizability: 42.9742 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.48
• LOG S: -4.17
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4