1'-(1,3-thiazol-2-ylmethyl)-1,2-dihydrospiro[indole-3,4'-piperidine]

• ChemBase ID: 784822
• Molecular Formular: C16H19N3S
• Molecular Mass: 285.40716
• Monoisotopic Mass: 285.12996862
• SMILES: N1c2c(C3(C1)CCN(Cc1nccs1)CC3)cccc2
• Canonical SMILES: c1ccc2c(c1)C1(CCN(CC1)Cc1nccs1)CN2
• InChI: InChI=1S/C16H19N3S/c1-2-4-14-13(3-1)16(12-18-14)5-8-19(9-6-16)11-15-17-7-10-20-15/h1-4,7,10,18H,5-6,8-9,11-12H2
• InChIKey: WVOMNQAWTBJSQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3893135
• LogD (pH = 7.4): 1.357
• Log P: 1.9284222
• Molar Refractivity: 84.104 cm^3
• Polarizability: 31.715366 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: 2.61
• LOG S: -2.5
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2