1-(1-benzothiophen-3-ylmethyl)-N-methylpiperidine-2-carboxamide

• ChemBase ID: 548986
• Molecular Formular: C16H20N2OS
• Molecular Mass: 288.4078
• Monoisotopic Mass: 288.12963427
• SMILES: c1(csc2c1cccc2)CN1C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1csc2c1cccc2
• InChI: InChI=1S/C16H20N2OS/c1-17-16(19)14-7-4-5-9-18(14)10-12-11-20-15-8-3-2-6-13(12)15/h2-3,6,8,11,14H,4-5,7,9-10H2,1H3,(H,17,19)
• InChIKey: NXCBUGPZZDXYDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-3-ylmethyl)-N-methylpiperidine-2-carboxamide
• IUPAC Traditional name: 1-(1-benzothiophen-3-ylmethyl)-N-methylpiperidine-2-carboxamide
• Synonyms: 1-(1-benzothien-3-ylmethyl)-N-methylpiperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.847682
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18952209
• LogD (pH = 7.4): 1.9614356
• Log P: 2.7477067
• Molar Refractivity: 82.6316 cm^3
• Polarizability: 33.23953 Å^3
• Polar Surface Area: 32.34 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: 3.31
• LOG S: -4.13
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3