N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase ID: 616280
• Molecular Formular: C24H32N2O2S
• Molecular Mass: 412.58808
• Monoisotopic Mass: 412.21844927
• SMILES: N(C(=O)c1sccc1)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1cccs1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H32N2O2S/c1-19-6-2-3-7-21(19)17-25-12-10-20(11-13-25)16-26(18-22-8-4-14-28-22)24(27)23-9-5-15-29-23/h2-3,5-7,9,15,20,22H,4,8,10-14,16-18H2,1H3
• InChIKey: UEMPDZOIGSJXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• Synonyms: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.035556
• LogD (pH = 7.4): 2.5198095
• Log P: 4.32801
• Molar Refractivity: 119.9973 cm^3
• Polarizability: 46.043243 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.17
• LOG S: -3.89
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7