1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 430159
• Molecular Formular: C19H27ClN2O3
• Molecular Mass: 366.88228
• Monoisotopic Mass: 366.17102041
• SMILES: C(=O)(C1CN(Cc2c(c(cc(c2)Cl)OC)OC)CCC1)N1CCCC1
• Canonical SMILES: COc1c(CN2CCCC(C2)C(=O)N2CCCC2)cc(cc1OC)Cl
• InChI: InChI=1S/C19H27ClN2O3/c1-24-17-11-16(20)10-15(18(17)25-2)13-21-7-5-6-14(12-21)19(23)22-8-3-4-9-22/h10-11,14H,3-9,12-13H2,1-2H3
• InChIKey: ZOETYYBONIKEKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1-(5-chloro-2,3-dimethoxybenzyl)-3-(pyrrolidin-1-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33765334
• LogD (pH = 7.4): 2.0304658
• Log P: 2.4785697
• Molar Refractivity: 99.7164 cm^3
• Polarizability: 38.77394 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -4.43
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5