methyl 3-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}benzoate

• ChemBase ID: 636117
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: N1(C(c2cc(OC)ccc2)CCC1)Cc1cc(C(=O)OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C20H23NO3/c1-23-18-9-4-7-16(13-18)19-10-5-11-21(19)14-15-6-3-8-17(12-15)20(22)24-2/h3-4,6-9,12-13,19H,5,10-11,14H2,1-2H3
• InChIKey: LUSFVAIUDDLUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}benzoate
• IUPAC Traditional name: methyl 3-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}benzoate
• Synonyms: methyl 3-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2773919
• LogD (pH = 7.4): 3.0510716
• Log P: 3.950486
• Molar Refractivity: 94.913 cm^3
• Polarizability: 36.86096 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.52
• LOG S: -3.57
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6