1-(4-{[2-(2-methyl-1H-indol-1-yl)ethyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase ID: 692085
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: n1(c(cc2c1cccc2)C)CCNC1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H25N3O/c1-14-13-16-5-3-4-6-18(16)21(14)12-9-19-17-7-10-20(11-8-17)15(2)22/h3-6,13,17,19H,7-12H2,1-2H3
• InChIKey: JFTMFNRYQDJPPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[2-(2-methyl-1H-indol-1-yl)ethyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[2-(2-methylindol-1-yl)ethyl]amino}piperidin-1-yl)ethanone
• Synonyms: 1-acetyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8432238
• LogD (pH = 7.4): -1.2955855
• Log P: 1.3845422
• Molar Refractivity: 89.6376 cm^3
• Polarizability: 35.8282 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.29
• LOG S: -2.48
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 4