N-(1-benzylpyrrolidin-3-yl)-3-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 452863
• Molecular Formular: C22H29N5O2S
• Molecular Mass: 427.56296
• Monoisotopic Mass: 427.20419619
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NC2CN(Cc3ccccc3)CC2)nnsc1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)C(=O)c1nnsc1
• InChI: InChI=1S/C22H29N5O2S/c28-21(23-19-10-11-26(15-19)14-18-4-2-1-3-5-18)7-6-17-8-12-27(13-9-17)22(29)20-16-30-25-24-20/h1-5,16-17,19H,6-15H2,(H,23,28)
• InChIKey: HHQCRUZCPDPQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-[1-(1,2,3-thiadiazol-4-ylcarbonyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.322474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.64152396
• LogD (pH = 7.4): 1.1311021
• Log P: 2.06016
• Molar Refractivity: 118.331 cm^3
• Polarizability: 44.938602 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.86
• LOG S: -3.81
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7