2-(2-methyl-1H-indol-3-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 382243
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H29N3O2/c1-16-19(18-7-2-3-8-20(18)22-16)14-21(25)24-9-5-4-6-17(24)15-23-10-12-26-13-11-23/h2-3,7-8,17,22H,4-6,9-15H2,1H3
• InChIKey: PFLYNMXOBIQNHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-indol-3-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-methyl-1H-indol-3-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• Synonyms: 2-methyl-3-{2-[2-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.262468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9038822
• LogD (pH = 7.4): 2.1544569
• Log P: 2.2600043
• Molar Refractivity: 104.1232 cm^3
• Polarizability: 41.373287 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -3.65
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 4