methyl 3-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}benzoate

• ChemBase ID: 841676
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C19H22N2O2/c1-23-19(22)16-8-6-7-15(13-16)14-21-12-5-3-10-18(21)17-9-2-4-11-20-17/h2,4,6-9,11,13,18H,3,5,10,12,14H2,1H3
• InChIKey: BPQDEHMQASKPSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}benzoate
• IUPAC Traditional name: methyl 3-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}benzoate
• Synonyms: methyl 3-{[2-(2-pyridinyl)-1-piperidinyl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9491335
• LogD (pH = 7.4): 3.3872151
• Log P: 3.5687146
• Molar Refractivity: 90.4468 cm^3
• Polarizability: 35.288345 Å^3
• Polar Surface Area: 42.43 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: 2.67
• LOG S: -1.44
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5