N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-3-(thiophen-2-yl)propanamide

• ChemBase ID: 729648
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: N1(C(CNC(=O)CCc2sccc2)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(CCc1cccs1)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C18H23N3O2S/c22-18(6-5-16-4-2-12-24-16)20-14-17(15-3-1-7-19-13-15)21-8-10-23-11-9-21/h1-4,7,12-13,17H,5-6,8-11,14H2,(H,20,22)
• InChIKey: YGQLMDIRDGYLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-3-(thiophen-2-yl)propanamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-3-(thiophen-2-yl)propanamide
• Synonyms: N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-3-(2-thienyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3799399
• LogD (pH = 7.4): 1.7445427
• Log P: 1.7518895
• Molar Refractivity: 94.9489 cm^3
• Polarizability: 36.94801 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.35
• LOG S: -2.03
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7