{1-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase ID: 837900
• Molecular Formular: C20H28N2OS
• Molecular Mass: 344.51412
• Monoisotopic Mass: 344.19223453
• SMILES: c1(sc2c(c1)cccc2)CN1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C20H28N2OS/c23-15-16-7-10-22(11-8-16)18-5-3-9-21(13-18)14-19-12-17-4-1-2-6-20(17)24-19/h1-2,4,6,12,16,18,23H,3,5,7-11,13-15H2
• InChIKey: PIXGWHSTYZZFJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol
• Synonyms: [1'-(1-benzothien-2-ylmethyl)-1,3'-bipiperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5749972
• LogD (pH = 7.4): 1.0058906
• Log P: 3.1859763
• Molar Refractivity: 101.4975 cm^3
• Polarizability: 40.838448 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -2.94
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4