N-methyl-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 757965
• Molecular Formular: C23H32N4O2S
• Molecular Mass: 428.59078
• Monoisotopic Mass: 428.22459728
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C23H32N4O2S/c1-18-21(30-17-25-18)9-11-23(29)27-14-5-6-19(16-27)8-10-22(28)26(2)15-12-20-7-3-4-13-24-20/h3-4,7,13,17,19H,5-6,8-12,14-16H2,1-2H3
• InChIKey: INJTWWRWDFNFPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8241969
• LogD (pH = 7.4): 1.8679154
• Log P: 1.868504
• Molar Refractivity: 119.0497 cm^3
• Polarizability: 46.034412 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.49
• LOG S: -4.3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 9