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

• ChemBase ID: 546701
• Molecular Formular: C15H19NOS
• Molecular Mass: 261.38246
• Monoisotopic Mass: 261.11873523
• SMILES: c1(csc2c1cccc2)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1csc2c1cccc2
• InChI: InChI=1S/C15H19NOS/c17-10-13-5-3-4-8-16(13)9-12-11-18-15-7-2-1-6-14(12)15/h1-2,6-7,11,13,17H,3-5,8-10H2
• InChIKey: NUBAZIONPHUISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-benzothiophen-3-ylmethyl)piperidin-2-yl]methanol
• IUPAC Traditional name: [1-(1-benzothiophen-3-ylmethyl)piperidin-2-yl]methanol
• Synonyms: [1-(1-benzothien-3-ylmethyl)-2-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112096
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31437117
• LogD (pH = 7.4): 1.1145401
• Log P: 3.0106986
• Molar Refractivity: 76.0453 cm^3
• Polarizability: 30.823063 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.56
• LOG S: -2.19
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3