5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 534313
• Molecular Formular: C27H29N3O3S
• Molecular Mass: 475.60246
• Monoisotopic Mass: 475.1929628
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cscc3)CC1)O)cc2)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccsc1)N(CCc1ccccn1)C
• InChI: InChI=1S/C27H29N3O3S/c1-29(12-7-23-4-2-3-11-28-23)26(31)25-17-21-16-22(5-6-24(21)33-25)27(32)9-13-30(14-10-27)18-20-8-15-34-19-20/h2-6,8,11,15-17,19,32H,7,9-10,12-14,18H2,1H3
• InChIKey: QVSLQOFXMYXGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• Synonyms: 5-[4-hydroxy-1-(3-thienylmethyl)-4-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.937558E-4
• LogD (pH = 7.4): 1.8039758
• Log P: 2.8637881
• Molar Refractivity: 134.1563 cm^3
• Polarizability: 52.466026 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.21
• LOG S: -5.52
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7