N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-methylthiophene-2-carboxamide

• ChemBase ID: 511350
• Molecular Formular: C24H35N3O2S
• Molecular Mass: 429.6186
• Monoisotopic Mass: 429.24499838
• SMILES: c1(C(=O)N(CC2CN(Cc3c(OC)cccc3)CCC2)CCN(C)C)c(ccs1)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1sccc1C)CCN(C)C
• InChI: InChI=1S/C24H35N3O2S/c1-19-11-15-30-23(19)24(28)27(14-13-25(2)3)17-20-8-7-12-26(16-20)18-21-9-5-6-10-22(21)29-4/h5-6,9-11,15,20H,7-8,12-14,16-18H2,1-4H3
• InChIKey: JKKPGVYOPRJAET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-methylthiophene-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-3-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.66
• LOG S: -2.11
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 126.1261 cm^3
• Polarizability: 48.275566 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8086743
• LogD (pH = 7.4): 1.7145581
• Log P: 3.811951