3-[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 435288
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(nc2c(o1)cccc2)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H28N4O2/c1-26(16-13-19-8-4-5-14-24-19)22(28)12-11-18-7-6-15-27(17-18)23-25-20-9-2-3-10-21(20)29-23/h2-5,8-10,14,18H,6-7,11-13,15-17H2,1H3
• InChIKey: YSWDJRNWVFVYTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3181117
• LogD (pH = 7.4): 3.361504
• Log P: 3.3620887
• Molar Refractivity: 112.3545 cm^3
• Polarizability: 44.394276 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -5.46
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 7