N-(1-benzothiophen-5-ylmethyl)-1-cyclopropanecarbonylpiperidine-4-carboxamide

• ChemBase ID: 613050
• Molecular Formular: C19H22N2O2S
• Molecular Mass: 342.45518
• Monoisotopic Mass: 342.14019895
• SMILES: C(=O)(N1CCC(C(=O)NCc2cc3c(scc3)cc2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C19H22N2O2S/c22-18(14-5-8-21(9-6-14)19(23)15-2-3-15)20-12-13-1-4-17-16(11-13)7-10-24-17/h1,4,7,10-11,14-15H,2-3,5-6,8-9,12H2,(H,20,22)
• InChIKey: PSNDOPSXMQPOPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-1-cyclopropanecarbonylpiperidine-4-carboxamide
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-1-cyclopropanecarbonylpiperidine-4-carboxamide
• Synonyms: N-(1-benzothien-5-ylmethyl)-1-(cyclopropylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.611461
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2872016
• LogD (pH = 7.4): 2.2872021
• Log P: 2.2872021
• Molar Refractivity: 94.712 cm^3
• Polarizability: 37.700443 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.27
• LOG S: -4.49
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4