N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(oxolane-2-carbonyl)piperidin-4-amine

• ChemBase ID: 687184
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C(=O)(N1CCC(CC1)NCCN1c2c(CC1)cccc2)C1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)NCCN1CCc2c1cccc2)C1CCCO1
• InChI: InChI=1S/C20H29N3O2/c24-20(19-6-3-15-25-19)23-12-8-17(9-13-23)21-10-14-22-11-7-16-4-1-2-5-18(16)22/h1-2,4-5,17,19,21H,3,6-15H2
• InChIKey: SKMNGMHBRNIQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(oxolane-2-carbonyl)piperidin-4-amine
• IUPAC Traditional name: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-(oxolane-2-carbonyl)piperidin-4-amine
• Synonyms: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(tetrahydrofuran-2-ylcarbonyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.952457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.746036
• LogD (pH = 7.4): -0.83295786
• Log P: 1.4541074
• Molar Refractivity: 99.9826 cm^3
• Polarizability: 38.411892 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.2
• LOG S: -2.73
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5