N-methyl-3-[1-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 503843
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: N1(C(=O)c2cc3[nH]c(nc3cc2)C)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C25H31N5O2/c1-18-27-22-10-9-20(16-23(22)28-18)25(32)30-14-5-6-19(17-30)8-11-24(31)29(2)15-12-21-7-3-4-13-26-21/h3-4,7,9-10,13,16,19H,5-6,8,11-12,14-15,17H2,1-2H3,(H,27,28)
• InChIKey: TUYWIXYSJDKONO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[1-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: N-methyl-3-[1-(2-methyl-3H-1,3-benzodiazole-5-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: N-methyl-3-{1-[(2-methyl-1H-benzimidazol-6-yl)carbonyl]-3-piperidinyl}-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.358549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3102857
• LogD (pH = 7.4): 1.9132632
• Log P: 1.9304905
• Molar Refractivity: 124.0105 cm^3
• Polarizability: 48.674614 Å^3
• Polar Surface Area: 82.19 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: 1.44
• LOG S: -5.1
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 7