1-(2-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 653155
• Molecular Formular: C20H29ClN2O3
• Molecular Mass: 380.90886
• Monoisotopic Mass: 380.18667048
• SMILES: c1(c(c(c(cc1)OC)OC)Cl)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C20H29ClN2O3/c1-25-17-9-8-15(19(21)20(17)26-2)14-23-11-4-3-6-16(23)10-13-22-12-5-7-18(22)24/h8-9,16H,3-7,10-14H2,1-2H3
• InChIKey: FMLVUXOIINUNNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-{2-[1-(2-chloro-3,4-dimethoxybenzyl)-2-piperidinyl]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.42462352
• LogD (pH = 7.4): 2.1413183
• Log P: 2.6459794
• Molar Refractivity: 104.1951 cm^3
• Polarizability: 40.64069 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -4.46
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7