methyl 4-[({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}amino)methyl]benzoate

• ChemBase ID: 575579
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1(Cc2cc(OC)ccc2)CC(NCc2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H28N2O3/c1-26-21-7-3-5-18(13-21)15-24-12-4-6-20(16-24)23-14-17-8-10-19(11-9-17)22(25)27-2/h3,5,7-11,13,20,23H,4,6,12,14-16H2,1-2H3
• InChIKey: CVPKWUUKZKSHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}amino)methyl]benzoate
• IUPAC Traditional name: methyl 4-[({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}amino)methyl]benzoate
• Synonyms: methyl 4-({[1-(3-methoxybenzyl)-3-piperidinyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14009453
• LogD (pH = 7.4): 1.6864419
• Log P: 3.5860825
• Molar Refractivity: 107.6374 cm^3
• Polarizability: 42.07432 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.09
• LOG S: -3.11
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6