3-{1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 536072
• Molecular Formular: C23H32N4O2S
• Molecular Mass: 428.59078
• Monoisotopic Mass: 428.22459728
• SMILES: c1(CC(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)sc(nc1C)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C23H32N4O2S/c1-17-21(30-18(2)25-17)15-23(29)27-13-6-7-19(16-27)9-10-22(28)26(3)14-11-20-8-4-5-12-24-20/h4-5,8,12,19H,6-7,9-11,13-16H2,1-3H3
• InChIKey: ASTJKBHLHBOARQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-{1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5011463
• LogD (pH = 7.4): 1.5463918
• Log P: 1.547
• Molar Refractivity: 118.7354 cm^3
• Polarizability: 45.95378 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: 2.63
• LOG S: -4.65
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 8