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

• ChemBase ID: 693726
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: C(=O)(N1CCC(CC1)NCCCn1ccc2c1cccc2)C1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)NCCCn1ccc2c1cccc2)C1CCCO1
• InChI: InChI=1S/C21H29N3O2/c25-21(20-7-3-16-26-20)24-14-9-18(10-15-24)22-11-4-12-23-13-8-17-5-1-2-6-19(17)23/h1-2,5-6,8,13,18,20,22H,3-4,7,9-12,14-16H2
• InChIKey: QFRDZTXRIHBSGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.952457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5453644
• LogD (pH = 7.4): -1.15704
• Log P: 1.6885729
• Molar Refractivity: 103.093 cm^3
• Polarizability: 41.374443 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -3.48
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 6