3-({[(5-chloro-1-benzothiophen-3-yl)methyl]amino}methyl)piperidin-3-ol

• ChemBase ID: 513207
• Molecular Formular: C15H19ClN2OS
• Molecular Mass: 310.84216
• Monoisotopic Mass: 310.09066192
• SMILES: c1(c2c(sc1)ccc(c2)Cl)CNCC1(O)CNCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(CNCC1(O)CCCNC1)cs2
• InChI: InChI=1S/C15H19ClN2OS/c16-12-2-3-14-13(6-12)11(8-20-14)7-18-10-15(19)4-1-5-17-9-15/h2-3,6,8,17-19H,1,4-5,7,9-10H2
• InChIKey: ULBFBWTWQICVRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(5-chloro-1-benzothiophen-3-yl)methyl]amino}methyl)piperidin-3-ol
• IUPAC Traditional name: 3-({[(5-chloro-1-benzothiophen-3-yl)methyl]amino}methyl)piperidin-3-ol
• Synonyms: 3-({[(5-chloro-1-benzothien-3-yl)methyl]amino}methyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.059071
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.0640695
• LogD (pH = 7.4): -0.6547671
• Log P: 2.346492
• Molar Refractivity: 83.5684 cm^3
• Polarizability: 34.184772 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.72
• LOG S: -3.64
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 4