3-{[(1-benzothiophen-2-ylmethyl)amino]methyl}-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one

• ChemBase ID: 726583
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCc1sc2c(c1)cccc2
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cc2c(s1)cccc2)CC1CC1
• InChI: InChI=1S/C19H24N2O2S/c22-18-19(23,8-3-9-21(18)12-14-6-7-14)13-20-11-16-10-15-4-1-2-5-17(15)24-16/h1-2,4-5,10,14,20,23H,3,6-9,11-13H2
• InChIKey: GQHPOBVVMWEFAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-benzothiophen-2-ylmethyl)amino]methyl}-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 3-{[(1-benzothiophen-2-ylmethyl)amino]methyl}-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one
• Synonyms: 3-{[(1-benzothien-2-ylmethyl)amino]methyl}-1-(cyclopropylmethyl)-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4519415
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.40461028
• LogD (pH = 7.4): 1.2472671
• Log P: 2.4426386
• Molar Refractivity: 95.6157 cm^3
• Polarizability: 38.644917 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.33
• LOG S: -4.26
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6