1-{4-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 554765
• Molecular Formular: C18H28N2O4S
• Molecular Mass: 368.49092
• Monoisotopic Mass: 368.17697839
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(CCOC)C)cc(sc1)C(=O)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1csc(c1)C(=O)C)C
• InChI: InChI=1S/C18H28N2O4S/c1-13(22)17-7-16(12-25-17)18(23)20-9-14(6-15(10-20)11-21)8-19(2)4-5-24-3/h7,12,14-15,21H,4-6,8-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: BAEGBDQDAMVWDY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-{4-[((3S*,5R*)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl)carbonyl]-2-thienyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.678779
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6914709
• LogD (pH = 7.4): -0.94229835
• Log P: 0.19360617
• Molar Refractivity: 99.7378 cm^3
• Polarizability: 37.99418 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.29
• LOG S: -3.1
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 8