3-(2,4-dimethoxybenzoyl)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidine

• ChemBase ID: 580807
• Molecular Formular: C24H29NO4
• Molecular Mass: 395.49136
• Monoisotopic Mass: 395.20965841
• SMILES: c1(C(=O)C2CN(C/C=C/c3c(OC)cccc3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C24H29NO4/c1-27-20-12-13-21(23(16-20)29-3)24(26)19-10-7-15-25(17-19)14-6-9-18-8-4-5-11-22(18)28-2/h4-6,8-9,11-13,16,19H,7,10,14-15,17H2,1-3H3/b9-6+
• InChIKey: VDQDSCLUERDOST-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxybenzoyl)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidine
• IUPAC Traditional name: 3-(2,4-dimethoxybenzoyl)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidine
• Synonyms: (2,4-dimethoxyphenyl){1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208899
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.184615
• LogD (pH = 7.4): 3.7563727
• Log P: 4.0348015
• Molar Refractivity: 116.3539 cm^3
• Polarizability: 44.737408 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.8
• LOG S: -3.64
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5