methyl 3-{4-[1-(N-methyl-1-thiophen-3-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}benzoate

• ChemBase ID: 522822
• Molecular Formular: C28H30N2O4S
• Molecular Mass: 490.6138
• Monoisotopic Mass: 490.19262845
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)c2cc(C(=O)OC)ccc2)CC1)Cc1ccccc1)C
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCC(CC1)C(N(C(=O)c1cscc1)C)Cc1ccccc1
• InChI: InChI=1S/C28H30N2O4S/c1-29(26(31)24-13-16-35-19-24)25(17-20-7-4-3-5-8-20)21-11-14-30(15-12-21)27(32)22-9-6-10-23(18-22)28(33)34-2/h3-10,13,16,18-19,21,25H,11-12,14-15,17H2,1-2H3
• InChIKey: PNZSKOOKKHGTQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{4-[1-(N-methyl-1-thiophen-3-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}benzoate
• IUPAC Traditional name: methyl 3-{4-[1-(N-methyl-1-thiophen-3-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}benzoate
• Synonyms: methyl 3-[(4-{1-[methyl(3-thienylcarbonyl)amino]-2-phenylethyl}-1-piperidinyl)carbonyl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.696534
• LogD (pH = 7.4): 4.696534
• Log P: 4.696534
• Molar Refractivity: 138.3095 cm^3
• Polarizability: 52.273468 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.46
• LOG S: -6.23
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7