methyl 3-[(2E)-3-(2-chlorophenyl)prop-2-enamido]-5-{[(1-methylpiperidin-2-yl)formamido]methyl}benzoate

• ChemBase ID: 585940
• Molecular Formular: C25H28ClN3O4
• Molecular Mass: 469.96052
• Monoisotopic Mass: 469.17683407
• SMILES: C(=O)(C1N(C)CCCC1)NCc1cc(C(=O)OC)cc(NC(=O)/C=C/c2c(Cl)cccc2)c1
• Canonical SMILES: COC(=O)c1cc(NC(=O)/C=C/c2ccccc2Cl)cc(c1)CNC(=O)C1CCCCN1C
• InChI: InChI=1S/C25H28ClN3O4/c1-29-12-6-5-9-22(29)24(31)27-16-17-13-19(25(32)33-2)15-20(14-17)28-23(30)11-10-18-7-3-4-8-21(18)26/h3-4,7-8,10-11,13-15,22H,5-6,9,12,16H2,1-2H3,(H,27,31)(H,28,30)/b11-10+
• InChIKey: VHNKUJRBONPQOA-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2E)-3-(2-chlorophenyl)prop-2-enamido]-5-{[(1-methylpiperidin-2-yl)formamido]methyl}benzoate
• IUPAC Traditional name: methyl 3-[(2E)-3-(2-chlorophenyl)prop-2-enamido]-5-{[(1-methylpiperidin-2-yl)formamido]methyl}benzoate
• Synonyms: methyl 3-{[(2E)-3-(2-chlorophenyl)-2-propenoyl]amino}-5-({[(1-methyl-2-piperidinyl)carbonyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.955782
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.96243
• LogD (pH = 7.4): 3.646292
• Log P: 4.076346
• Molar Refractivity: 131.4008 cm^3
• Polarizability: 49.509354 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.99
• LOG S: -5.43
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7