N-({1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide

• ChemBase ID: 478771
• Molecular Formular: C17H19ClN2OS
• Molecular Mass: 334.86356
• Monoisotopic Mass: 334.09066192
• SMILES: c1(C(=O)NCC2CN(Cc3cc(Cl)ccc3)CC2)cscc1
• Canonical SMILES: Clc1cccc(c1)CN1CCC(C1)CNC(=O)c1cscc1
• InChI: InChI=1S/C17H19ClN2OS/c18-16-3-1-2-13(8-16)10-20-6-4-14(11-20)9-19-17(21)15-5-7-22-12-15/h1-3,5,7-8,12,14H,4,6,9-11H2,(H,19,21)
• InChIKey: VRIUTNAQSQNQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide
• IUPAC Traditional name: N-({1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide
• Synonyms: N-{[1-(3-chlorobenzyl)pyrrolidin-3-yl]methyl}thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.957773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.661868
• LogD (pH = 7.4): 2.4347863
• Log P: 3.240917
• Molar Refractivity: 92.1256 cm^3
• Polarizability: 35.130962 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.09
• LOG S: -4.28
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5