1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-(piperazin-1-ylmethyl)piperidin-2-one

• ChemBase ID: 562967
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CCNCC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CCNCC1
• InChI: InChI=1S/C19H29N3O4/c1-25-16-6-3-5-15(17(16)26-2)13-22-10-4-7-19(24,18(22)23)14-21-11-8-20-9-12-21/h3,5-6,20,24H,4,7-14H2,1-2H3
• InChIKey: AZLZKFTZQZJDPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-(piperazin-1-ylmethyl)piperidin-2-one
• IUPAC Traditional name: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-(piperazin-1-ylmethyl)piperidin-2-one
• Synonyms: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-(piperazin-1-ylmethyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.442693
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0906405
• LogD (pH = 7.4): -1.7376997
• Log P: 0.1853742
• Molar Refractivity: 99.526 cm^3
• Polarizability: 39.05488 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.55
• LOG S: -2.32
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 6