{6-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]pyridin-2-yl}methanol

• ChemBase ID: 673402
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: N1(C(=O)c2nc(CO)ccc2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)c1cccc(n1)CO)OC
• InChI: InChI=1S/C19H22N2O4/c1-24-15-6-7-18(25-2)16(10-15)13-8-9-21(11-13)19(23)17-5-3-4-14(12-22)20-17/h3-7,10,13,22H,8-9,11-12H2,1-2H3
• InChIKey: YAVQPPSCLQVPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]pyridin-2-yl}methanol
• IUPAC Traditional name: {6-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]pyridin-2-yl}methanol
• Synonyms: (6-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-2-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.140731
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3427638
• LogD (pH = 7.4): 1.3427699
• Log P: 1.34277
• Molar Refractivity: 93.7286 cm^3
• Polarizability: 36.00446 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.29
• LOG S: -3.25
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 5