N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-2-(4-hydroxypiperidin-1-yl)acetamide

• ChemBase ID: 646128
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CN1CCC(CC1)O)CCCCCC2
• Canonical SMILES: OC1CCN(CC1)CC(=O)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C22H31N3O2/c26-17-9-11-25(12-10-17)15-22(27)23-14-16-7-8-21-19(13-16)18-5-3-1-2-4-6-20(18)24-21/h7-8,13,17,24,26H,1-6,9-12,14-15H2,(H,23,27)
• InChIKey: GDOWTHCIAFSLQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-2-(4-hydroxypiperidin-1-yl)acetamide
• IUPAC Traditional name: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-2-(4-hydroxypiperidin-1-yl)acetamide
• Synonyms: N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-2-(4-hydroxy-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062376
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6677421
• LogD (pH = 7.4): 2.1340635
• Log P: 2.3316662
• Molar Refractivity: 108.9307 cm^3
• Polarizability: 43.061287 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.01
• LOG S: -3.45
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 4