N-cyclopropyl-1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase ID: 832596
• Molecular Formular: C23H33N3O2S
• Molecular Mass: 415.59202
• Monoisotopic Mass: 415.22934831
• SMILES: c1(C(=O)N2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1csc2c1CCCC2)NC1CC1
• InChI: InChI=1S/C23H33N3O2S/c27-22(24-17-5-6-17)16-7-11-25(12-8-16)18-9-13-26(14-10-18)23(28)20-15-29-21-4-2-1-3-19(20)21/h15-18H,1-14H2,(H,24,27)
• InChIKey: LWXKTIWGEBNQJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• Synonyms: N-cyclopropyl-1'-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.890258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6717395
• LogD (pH = 7.4): 0.81573945
• Log P: 2.6185887
• Molar Refractivity: 117.219 cm^3
• Polarizability: 44.639935 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.9
• LOG S: -4.71
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4