N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-{1-[2-(thiophen-2-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 783974
• Molecular Formular: C22H29N3O2S
• Molecular Mass: 399.54956
• Monoisotopic Mass: 399.19804818
• SMILES: C(=O)(N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1)Cc1sccc1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)Cc1cccs1
• InChI: InChI=1S/C22H29N3O2S/c1-24(14-11-19-7-2-3-12-23-19)21(26)10-9-18-6-4-13-25(17-18)22(27)16-20-8-5-15-28-20/h2-3,5,7-8,12,15,18H,4,6,9-11,13-14,16-17H2,1H3
• InChIKey: XBBFSYDTNKAILA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-{1-[2-(thiophen-2-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-{1-[2-(thiophen-2-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(2-thienylacetyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3702407
• LogD (pH = 7.4): 2.41363
• Log P: 2.4142144
• Molar Refractivity: 111.6006 cm^3
• Polarizability: 43.304104 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -4.38
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 8