N-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-amine

• ChemBase ID: 324229
• Molecular Formular: C23H30N2O4
• Molecular Mass: 398.4953
• Monoisotopic Mass: 398.22055745
• SMILES: N1(C(=O)c2cc(c(c(c2)OC)OC)OC)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H30N2O4/c1-15-8-9-18(11-16(15)2)24-19-7-6-10-25(14-19)23(26)17-12-20(27-3)22(29-5)21(13-17)28-4/h8-9,11-13,19,24H,6-7,10,14H2,1-5H3
• InChIKey: VBOOQUYUBRCGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-amine
• Synonyms: N-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.415555
• LogD (pH = 7.4): 3.562886
• Log P: 3.5651307
• Molar Refractivity: 115.8958 cm^3
• Polarizability: 43.4602 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.45
• LOG S: -4.69
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3