3-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase ID: 548764
• Molecular Formular: C25H30N2O2S
• Molecular Mass: 422.5829
• Monoisotopic Mass: 422.20279921
• SMILES: c1(sc2c(c1)cccc2)CN1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H30N2O2S/c1-29-22-9-4-6-20(14-22)16-26-25(28)12-11-19-7-5-13-27(17-19)18-23-15-21-8-2-3-10-24(21)30-23/h2-4,6,8-10,14-15,19H,5,7,11-13,16-18H2,1H3,(H,26,28)
• InChIKey: LUGCXRCMIUFTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• Synonyms: 3-[1-(1-benzothien-2-ylmethyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.685027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3618513
• LogD (pH = 7.4): 2.7831967
• Log P: 4.6908765
• Molar Refractivity: 123.0006 cm^3
• Polarizability: 49.04799 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.89
• LOG S: -5.2
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7