N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase ID: 513152
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(c(c(NCc2cnccc2)ccc1)C)C(=O)NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C21H28N4O2/c1-16-19(21(27)23-10-12-25-11-4-6-18(26)15-25)7-2-8-20(16)24-14-17-5-3-9-22-13-17/h2-3,5,7-9,13,18,24,26H,4,6,10-12,14-15H2,1H3,(H,23,27)
• InChIKey: HWGHWRHTKZDHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• Synonyms: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.777263
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0754055
• LogD (pH = 7.4): 0.741044
• Log P: 1.3346695
• Molar Refractivity: 109.2464 cm^3
• Polarizability: 40.906097 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.22
• LOG S: -1.63
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 7