1-methyl-3-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase ID: 688557
• Molecular Formular: C19H27N3
• Molecular Mass: 297.43778
• Monoisotopic Mass: 297.22049788
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(N2CCCC2)CCC1
• Canonical SMILES: Cn1cc(c2c1cccc2)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C19H27N3/c1-20-13-16(18-8-2-3-9-19(18)20)14-21-10-6-7-17(15-21)22-11-4-5-12-22/h2-3,8-9,13,17H,4-7,10-12,14-15H2,1H3
• InChIKey: GAHOGQPLRJFDOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 1-methyl-3-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}indole
• Synonyms: 1-methyl-3-{[3-(1-pyrrolidinyl)-1-piperidinyl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1896924
• LogD (pH = 7.4): 0.31514797
• Log P: 3.127087
• Molar Refractivity: 93.3552 cm^3
• Polarizability: 37.40448 Å^3
• Polar Surface Area: 11.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.66
• LOG S: -2.56
• Polar Surface Area: 11.41 Å^2
• Rotatable Bonds: 3