N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 453603
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C24H32N4O3/c1-27(16-13-19-8-4-5-14-25-19)22(29)12-11-18-7-6-15-28(17-18)24(30)23-20-9-2-3-10-21(20)31-26-23/h4-5,8,14,18H,2-3,6-7,9-13,15-17H2,1H3
• InChIKey: PDIHXRQDHWTHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4439375
• LogD (pH = 7.4): 2.4873266
• Log P: 2.4879112
• Molar Refractivity: 119.243 cm^3
• Polarizability: 45.087425 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.03
• LOG S: -4.96
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 7