N-{1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

• ChemBase ID: 468681
• Molecular Formular: C23H28N4OS
• Molecular Mass: 408.55962
• Monoisotopic Mass: 408.19838254
• SMILES: c1(n(ncc1)C1CCN(Cc2sc3c(c2)cccc3)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C23H28N4OS/c28-23(17-5-1-2-6-17)25-22-9-12-24-27(22)19-10-13-26(14-11-19)16-20-15-18-7-3-4-8-21(18)29-20/h3-4,7-9,12,15,17,19H,1-2,5-6,10-11,13-14,16H2,(H,25,28)
• InChIKey: XYECZTAXAJNLQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
• IUPAC Traditional name: N-{2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl}cyclopentanecarboxamide
• Synonyms: N-{1-[1-(1-benzothien-2-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98128664
• LogD (pH = 7.4): 2.5970051
• Log P: 4.156784
• Molar Refractivity: 128.8668 cm^3
• Polarizability: 46.184418 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.03
• LOG S: -6.27
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5