[(3S,5R)-1-(1-benzothiophen-2-ylmethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol

• ChemBase ID: 591767
• Molecular Formular: C22H33N3OS
• Molecular Mass: 387.58192
• Monoisotopic Mass: 387.23443369
• SMILES: c1(sc2c(c1)cccc2)CN1C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H33N3OS/c1-23-7-4-8-24(10-9-23)13-18-11-19(17-26)15-25(14-18)16-21-12-20-5-2-3-6-22(20)27-21/h2-3,5-6,12,18-19,26H,4,7-11,13-17H2,1H3/t18-,19+/m1/s1
• InChIKey: PYOMFQAOQWJWRK-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-1-(1-benzothiophen-2-ylmethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-1-(1-benzothiophen-2-ylmethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• Synonyms: {(3S*,5R*)-1-(1-benzothien-2-ylmethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.2374206
• LogD (pH = 7.4): -1.5851868
• Log P: 2.3290007
• Molar Refractivity: 115.1122 cm^3
• Polarizability: 46.05192 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.39
• LOG S: -3.37
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5