1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase ID: 481029
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: N1(C(=O)CCc2cscc2)CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CCc1cscc1
• InChI: InChI=1S/C18H22N2O2S/c21-18(4-3-15-7-11-23-14-15)20-9-5-17(6-10-20)22-13-16-2-1-8-19-12-16/h1-2,7-8,11-12,14,17H,3-6,9-10,13H2
• InChIKey: APMIEHSHSZHEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• Synonyms: 3-[({1-[3-(3-thienyl)propanoyl]-4-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8842518
• LogD (pH = 7.4): 1.9435756
• Log P: 1.944401
• Molar Refractivity: 91.6192 cm^3
• Polarizability: 35.417046 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.37
• LOG S: -2.33
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6