methyl (2S)-2-phenyl-2-({1-[3-(4-phenylbutanamido)phenyl]piperidin-4-yl}amino)acetate

• ChemBase ID: 361909
• Molecular Formular: C30H35N3O3
• Molecular Mass: 485.6172
• Monoisotopic Mass: 485.267842
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(N[C@H](C(=O)OC)c2ccccc2)CC1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC1CCN(CC1)c1cccc(c1)NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C30H35N3O3/c1-36-30(35)29(24-13-6-3-7-14-24)32-25-18-20-33(21-19-25)27-16-9-15-26(22-27)31-28(34)17-8-12-23-10-4-2-5-11-23/h2-7,9-11,13-16,22,25,29,32H,8,12,17-21H2,1H3,(H,31,34)/t29-/m0/s1
• InChIKey: ACUUOUCCYLSNTO-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-phenyl-2-({1-[3-(4-phenylbutanamido)phenyl]piperidin-4-yl}amino)acetate
• IUPAC Traditional name: methyl (2S)-2-phenyl-2-({1-[3-(4-phenylbutanamido)phenyl]piperidin-4-yl}amino)acetate
• Synonyms: methyl (2S)-phenyl[(1-{3-[(4-phenylbutanoyl)amino]phenyl}-4-piperidinyl)amino]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.10555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.619418
• LogD (pH = 7.4): 5.229274
• Log P: 5.246542
• Molar Refractivity: 144.6415 cm^3
• Polarizability: 55.524548 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.97
• LOG S: -7.22
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 10