3-[1-({5-[1-(2-methoxyethyl)-1H-pyrazol-3-yl]thiophen-2-yl}methyl)piperidin-2-yl]pyridine

• ChemBase ID: 717837
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: n1c(c2sc(CN3C(c4cnccc4)CCCC3)cc2)ccn1CCOC
• Canonical SMILES: COCCn1ccc(n1)c1ccc(s1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H26N4OS/c1-26-14-13-25-12-9-19(23-25)21-8-7-18(27-21)16-24-11-3-2-6-20(24)17-5-4-10-22-15-17/h4-5,7-10,12,15,20H,2-3,6,11,13-14,16H2,1H3
• InChIKey: BPIADACXJHZXOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-({5-[1-(2-methoxyethyl)-1H-pyrazol-3-yl]thiophen-2-yl}methyl)piperidin-2-yl]pyridine
• IUPAC Traditional name: 3-[1-({5-[1-(2-methoxyethyl)pyrazol-3-yl]thiophen-2-yl}methyl)piperidin-2-yl]pyridine
• Synonyms: 3-[1-({5-[1-(2-methoxyethyl)-1H-pyrazol-3-yl]-2-thienyl}methyl)-2-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8159769
• LogD (pH = 7.4): 2.5744014
• Log P: 3.6551242
• Molar Refractivity: 120.2537 cm^3
• Polarizability: 43.4345 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.48
• LOG S: -2.65
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7