1'-[(3-chloropyridin-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]

• ChemBase ID: 751425
• Molecular Formular: C18H20ClN3
• Molecular Mass: 313.8245
• Monoisotopic Mass: 313.13457534
• SMILES: N1c2c(C3(C1)CCN(Cc1c(Cl)cncc1)CC3)cccc2
• Canonical SMILES: Clc1cnccc1CN1CCC2(CC1)CNc1c2cccc1
• InChI: InChI=1S/C18H20ClN3/c19-16-11-20-8-5-14(16)12-22-9-6-18(7-10-22)13-21-17-4-2-1-3-15(17)18/h1-5,8,11,21H,6-7,9-10,12-13H2
• InChIKey: MQTINELEBBDRHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(3-chloropyridin-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]
• IUPAC Traditional name: 1'-[(3-chloropyridin-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]
• Synonyms: 1'-[(3-chloropyridin-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2721317
• LogD (pH = 7.4): 1.5167397
• Log P: 2.5828352
• Molar Refractivity: 92.2165 cm^3
• Polarizability: 34.925476 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.37
• LOG S: -2.5
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2