N-[4-(propan-2-yl)phenyl]-1-(3,4,5-trimethoxybenzoyl)piperidin-3-amine

• ChemBase ID: 618181
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: N1(C(=O)c2cc(c(c(c2)OC)OC)OC)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H32N2O4/c1-16(2)17-8-10-19(11-9-17)25-20-7-6-12-26(15-20)24(27)18-13-21(28-3)23(30-5)22(14-18)29-4/h8-11,13-14,16,20,25H,6-7,12,15H2,1-5H3
• InChIKey: HCGDXIZYPSNTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(propan-2-yl)phenyl]-1-(3,4,5-trimethoxybenzoyl)piperidin-3-amine
• IUPAC Traditional name: N-(4-isopropylphenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-amine
• Synonyms: N-(4-isopropylphenyl)-1-(3,4,5-trimethoxybenzoyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6828122
• LogD (pH = 7.4): 3.7818751
• Log P: 3.783297
• Molar Refractivity: 120.0042 cm^3
• Polarizability: 45.375717 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.93
• LOG S: -4.88
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3