N-methyl-3-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 357917
• Molecular Formular: C22H30N4O2S
• Molecular Mass: 414.5642
• Monoisotopic Mass: 414.20894722
• SMILES: C(=O)(N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H30N4O2S/c1-17-24-20(16-29-17)14-22(28)26-12-5-6-18(15-26)8-9-21(27)25(2)13-10-19-7-3-4-11-23-19/h3-4,7,11,16,18H,5-6,8-10,12-15H2,1-2H3
• InChIKey: HCFKFQXKJIPICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: N-methyl-3-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: N-methyl-3-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinyl}-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6237099
• LogD (pH = 7.4): 1.6684393
• Log P: 1.6690408
• Molar Refractivity: 113.9878 cm^3
• Polarizability: 44.19725 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -4.21
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 8