1-[(2,3-dimethoxyphenyl)methyl]-3-(pyrrolidin-1-yl)piperidine

• ChemBase ID: 600550
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC(N2CCCC2)CCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C18H28N2O2/c1-21-17-9-5-7-15(18(17)22-2)13-19-10-6-8-16(14-19)20-11-3-4-12-20/h5,7,9,16H,3-4,6,8,10-14H2,1-2H3
• InChIKey: NNYXYPUIDYWLFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-dimethoxyphenyl)methyl]-3-(pyrrolidin-1-yl)piperidine
• IUPAC Traditional name: 1-[(2,3-dimethoxyphenyl)methyl]-3-(pyrrolidin-1-yl)piperidine
• Synonyms: 1-(2,3-dimethoxybenzyl)-3-(1-pyrrolidinyl)piperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0806112
• LogD (pH = 7.4): 0.03043176
• Log P: 2.4893067
• Molar Refractivity: 90.2984 cm^3
• Polarizability: 35.379547 Å^3
• Polar Surface Area: 24.94 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.86
• LOG S: -1.09
• Polar Surface Area: 24.94 Å^2