3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline

• ChemBase ID: 384076
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C23H28N2O4/c1-24(2)19-9-5-7-17(13-19)23(27)25-12-6-8-18(15-25)22(26)16-10-11-20(28-3)21(14-16)29-4/h5,7,9-11,13-14,18H,6,8,12,15H2,1-4H3
• InChIKey: CVTHIOGYEYVDGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• IUPAC Traditional name: 3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• Synonyms: (3,4-dimethoxyphenyl){1-[3-(dimethylamino)benzoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.43586
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0398984
• LogD (pH = 7.4): 3.0471041
• Log P: 3.0471966
• Molar Refractivity: 114.3298 cm^3
• Polarizability: 42.987946 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.33
• LOG S: -4.21
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3