N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

• ChemBase ID: 320245
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)C(=O)c1cccn1C)C
• InChI: InChI=1S/C23H31N3O3/c1-24-13-7-10-20(24)22(27)23(28)25(2)16-18-8-6-14-26(17-18)15-12-19-9-4-5-11-21(19)29-3/h4-5,7,9-11,13,18H,6,8,12,14-17H2,1-3H3
• InChIKey: PAZUQJBQCKNWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide
• IUPAC Traditional name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• Synonyms: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.040334195
• LogD (pH = 7.4): 1.8131074
• Log P: 2.738885
• Molar Refractivity: 115.4054 cm^3
• Polarizability: 44.148502 Å^3
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -3.74
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 8