4-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl}thiomorpholine

• ChemBase ID: 755542
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H26N4OS/c25-20(18-4-1-3-17(15-18)16-24-8-2-7-21-24)23-9-5-19(6-10-23)22-11-13-26-14-12-22/h1-4,7-8,15,19H,5-6,9-14,16H2
• InChIKey: KSSKASBQGMSTOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl}thiomorpholine
• IUPAC Traditional name: 4-{1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl}thiomorpholine
• Synonyms: 4-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-4-piperidinyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1334668
• LogD (pH = 7.4): 0.60055554
• Log P: 1.8115363
• Molar Refractivity: 119.257 cm^3
• Polarizability: 41.024952 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.93
• LOG S: -2.7
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4