1-(1-benzothiophen-2-ylmethyl)-4-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol

• ChemBase ID: 491874
• Molecular Formular: C27H28N2O4S
• Molecular Mass: 476.58722
• Monoisotopic Mass: 476.17697839
• SMILES: c1(C(=O)N2CCOCC2)oc2c(c1)cc(C1(CCN(Cc3sc4c(c3)cccc4)CC1)O)cc2
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cc2c(s1)cccc2)N1CCOCC1
• InChI: InChI=1S/C27H28N2O4S/c30-26(29-11-13-32-14-12-29)24-17-20-15-21(5-6-23(20)33-24)27(31)7-9-28(10-8-27)18-22-16-19-3-1-2-4-25(19)34-22/h1-6,15-17,31H,7-14,18H2
• InChIKey: RLKRLQSPNQGCNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-2-ylmethyl)-4-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC Traditional name: 1-(1-benzothiophen-2-ylmethyl)-4-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• Synonyms: 1-(1-benzothien-2-ylmethyl)-4-[2-(4-morpholinylcarbonyl)-1-benzofuran-5-yl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13448781
• LogD (pH = 7.4): 1.4752882
• Log P: 3.0480247
• Molar Refractivity: 132.6163 cm^3
• Polarizability: 53.0959 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.16
• LOG S: -5.55
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 4