2-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzonitrile

• ChemBase ID: 865458
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: N1(C(=O)c2c(C#N)cccc2)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1ccccc1C#N
• InChI: InChI=1S/C19H18N2O2/c1-23-16-8-4-7-14(12-16)18-10-5-11-21(18)19(22)17-9-3-2-6-15(17)13-20/h2-4,6-9,12,18H,5,10-11H2,1H3
• InChIKey: NKQJTIWMWAGMGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzonitrile
• IUPAC Traditional name: 2-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzonitrile
• Synonyms: 2-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1597009
• LogD (pH = 7.4): 3.1597009
• Log P: 3.1597009
• Molar Refractivity: 88.9384 cm^3
• Polarizability: 33.736427 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.56
• LOG S: -3.03
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3