methyl 1-{3-[(2-hydroxyethyl)amino]-5-(pyrrolidine-1-sulfonyl)benzoyl}piperidine-2-carboxylate

• ChemBase ID: 515653
• Molecular Formular: C20H29N3O6S
• Molecular Mass: 439.52576
• Monoisotopic Mass: 439.17770666
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(C(=O)OC)CCCC2)cc(c1)NCCO)N1CCCC1
• Canonical SMILES: OCCNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)N1CCCCC1C(=O)OC
• InChI: InChI=1S/C20H29N3O6S/c1-29-20(26)18-6-2-3-10-23(18)19(25)15-12-16(21-7-11-24)14-17(13-15)30(27,28)22-8-4-5-9-22/h12-14,18,21,24H,2-11H2,1H3
• InChIKey: ASWJPXSOKCRWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{3-[(2-hydroxyethyl)amino]-5-(pyrrolidine-1-sulfonyl)benzoyl}piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-{3-[(2-hydroxyethyl)amino]-5-(pyrrolidine-1-sulfonyl)benzoyl}piperidine-2-carboxylate
• Synonyms: methyl 1-[3-[(2-hydroxyethyl)amino]-5-(1-pyrrolidinylsulfonyl)benzoyl]-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.58841
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.19912624
• LogD (pH = 7.4): 0.19929239
• Log P: 0.19929451
• Molar Refractivity: 113.6492 cm^3
• Polarizability: 43.560905 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.37
• LOG S: -4.01
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 6