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

• ChemBase ID: 679880
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: C(=O)(N(C1CN(CCc2ccccc2)CCC1)C)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C23H28N2O3/c1-24(22(26)19-10-6-11-20(16-19)23(27)28-2)21-12-7-14-25(17-21)15-13-18-8-4-3-5-9-18/h3-6,8-11,16,21H,7,12-15,17H2,1-2H3
• InChIKey: LSZRCFGKJQRCHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{methyl[1-(2-phenylethyl)piperidin-3-yl]carbamoyl}benzoate
• IUPAC Traditional name: methyl 3-{methyl[1-(2-phenylethyl)piperidin-3-yl]carbamoyl}benzoate
• Synonyms: methyl 3-({methyl[1-(2-phenylethyl)-3-piperidinyl]amino}carbonyl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9492444
• LogD (pH = 7.4): 2.7099454
• Log P: 3.7720585
• Molar Refractivity: 111.553 cm^3
• Polarizability: 42.626083 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.89
• LOG S: -4.09
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6