N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

• ChemBase ID: 575342
• Molecular Formular: C25H29N3O2S
• Molecular Mass: 435.58166
• Monoisotopic Mass: 435.19804818
• SMILES: N(C(=O)c1sccc1)(Cc1ncccc1)Cc1ccc(cc1)OCCN1CCCCC1
• Canonical SMILES: O=C(c1cccs1)N(Cc1ccccn1)Cc1ccc(cc1)OCCN1CCCCC1
• InChI: InChI=1S/C25H29N3O2S/c29-25(24-8-6-18-31-24)28(20-22-7-2-3-13-26-22)19-21-9-11-23(12-10-21)30-17-16-27-14-4-1-5-15-27/h2-3,6-13,18H,1,4-5,14-17,19-20H2
• InChIKey: BGPFJDLKCCMXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• Synonyms: N-{4-[2-(1-piperidinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0683348
• LogD (pH = 7.4): 2.7402613
• Log P: 4.2082047
• Molar Refractivity: 124.9901 cm^3
• Polarizability: 48.158997 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.49
• LOG S: -4.23
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9