3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase ID: 495951
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1c(C)[nH]c2c1C(=O)CCC2)C
• InChI: InChI=1S/C18H27N3O3/c1-12-15(16-13(19-12)6-4-7-14(16)22)17(23)21-9-5-8-18(24,11-21)10-20(2)3/h19,24H,4-11H2,1-3H3
• InChIKey: DYDVEOANAZOBKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC Traditional name: 3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-2-methyl-1,5,6,7-tetrahydroindol-4-one
• Synonyms: 3-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}carbonyl)-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.896259
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3767831
• LogD (pH = 7.4): -0.60501313
• Log P: 0.34053195
• Molar Refractivity: 94.5507 cm^3
• Polarizability: 35.498104 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.21
• LOG S: -1.91
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3