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

• ChemBase ID: 620395
• Molecular Formular: C25H26N4O2S
• Molecular Mass: 446.56454
• Monoisotopic Mass: 446.17764709
• SMILES: c1(n(ncc1)C1CCN(Cc2sc3c(c2)cccc3)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H26N4O2S/c1-31-22-8-4-3-7-21(22)25(30)27-24-10-13-26-29(24)19-11-14-28(15-12-19)17-20-16-18-6-2-5-9-23(18)32-20/h2-10,13,16,19H,11-12,14-15,17H2,1H3,(H,27,30)
• InChIKey: VFJWOFVGCNXFID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 139.3993 cm^3
• Polarizability: 49.792946 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.291708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0094132
• LogD (pH = 7.4): 2.6255846
• Log P: 4.184354

供应商提供(Chembridge)

• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 4.07
• LOG S: -6.15