3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 545690
• Molecular Formular: C22H30N2O2S
• Molecular Mass: 386.5508
• Monoisotopic Mass: 386.20279921
• SMILES: c1(sc2c(c1)cccc2)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H30N2O2S/c25-22(23-15-19-5-3-13-26-19)8-7-17-9-11-24(12-10-17)16-20-14-18-4-1-2-6-21(18)27-20/h1-2,4,6,14,17,19H,3,5,7-13,15-16H2,(H,23,25)
• InChIKey: YMBKGIKPWBNHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: 3-[1-(1-benzothien-2-ylmethyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.72589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08156993
• LogD (pH = 7.4): 1.3727225
• Log P: 3.46471
• Molar Refractivity: 110.2565 cm^3
• Polarizability: 44.24933 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.79
• LOG S: -4.38
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7