2-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrrolidine-1-carboxamide

• ChemBase ID: 497095
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: N1(C(C(=O)N2CCC(Sc3cc(ccc3)C)CC2)CCC1)C(=O)N
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)C1CCCN1C(=O)N
• InChI: InChI=1S/C18H25N3O2S/c1-13-4-2-5-15(12-13)24-14-7-10-20(11-8-14)17(22)16-6-3-9-21(16)18(19)23/h2,4-5,12,14,16H,3,6-11H2,1H3,(H2,19,23)
• InChIKey: ULFUSJCEGQJSAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrrolidine-1-carboxamide
• Synonyms: 2-({4-[(3-methylphenyl)thio]-1-piperidinyl}carbonyl)-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.68773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5636299
• LogD (pH = 7.4): 1.56363
• Log P: 1.56363
• Molar Refractivity: 97.342 cm^3
• Polarizability: 37.494377 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.22
• LOG S: -2.78
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3