1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(3-methoxybenzoyl)piperidine

• ChemBase ID: 715696
• Molecular Formular: C23H29NO4
• Molecular Mass: 383.48066
• Monoisotopic Mass: 383.20965841
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)OC)COC)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C23H29NO4/c1-26-16-20-12-17(9-10-22(20)28-3)14-24-11-5-7-19(15-24)23(25)18-6-4-8-21(13-18)27-2/h4,6,8-10,12-13,19H,5,7,11,14-16H2,1-3H3
• InChIKey: VIAFVNMBSVZMAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(3-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(3-methoxybenzoyl)piperidine
• Synonyms: {1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinyl}(3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.349659
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1776931
• LogD (pH = 7.4): 2.9093432
• Log P: 3.458334
• Molar Refractivity: 111.1392 cm^3
• Polarizability: 43.064266 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: 4.05
• LOG S: -3.08
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5