5-methoxy-2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 701399
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H23N3O3/c1-26-18-4-5-19-16(11-18)12-20(23-19)21(25)24-9-6-17(7-10-24)27-14-15-3-2-8-22-13-15/h2-5,8,11-13,17,23H,6-7,9-10,14H2,1H3
• InChIKey: JJJVSHOJFFLURV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 5-methoxy-2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-indole
• Synonyms: 5-methoxy-2-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.657263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5401677
• LogD (pH = 7.4): 1.5994895
• Log P: 1.6003169
• Molar Refractivity: 103.2882 cm^3
• Polarizability: 40.589466 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -1.11
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5