methyl 2-(4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)acetate

• ChemBase ID: 472653
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H33N3O3/c1-28-21(26)17-24-14-10-20(11-15-24)25-13-5-8-19(16-25)22(27)23-12-9-18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-17H2,1H3,(H,23,27)
• InChIKey: KMLYFYKMENWDRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)acetate
• Synonyms: methyl (3-{[(2-phenylethyl)amino]carbonyl}-1,4'-bipiperidin-1'-yl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.052904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0778992
• LogD (pH = 7.4): -1.1907799
• Log P: 1.4997388
• Molar Refractivity: 110.6073 cm^3
• Polarizability: 43.361374 Å^3
• Polar Surface Area: 61.88 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: 2.46
• LOG S: -4.13
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8