8-[1-(3-chlorophenyl)piperidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 565430
• Molecular Formular: C19H26ClN3O
• Molecular Mass: 347.88224
• Monoisotopic Mass: 347.17644015
• SMILES: N1(c2cc(Cl)ccc2)CCC(N2CCC3(CC(=O)NC3)CC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H26ClN3O/c20-15-2-1-3-17(12-15)22-8-4-16(5-9-22)23-10-6-19(7-11-23)13-18(24)21-14-19/h1-3,12,16H,4-11,13-14H2,(H,21,24)
• InChIKey: ATXVWTMUIQKLPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[1-(3-chlorophenyl)piperidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[1-(3-chlorophenyl)piperidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[1-(3-chlorophenyl)-4-piperidinyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.739459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4801234
• LogD (pH = 7.4): -0.27532193
• Log P: 1.9284391
• Molar Refractivity: 98.4069 cm^3
• Polarizability: 37.82122 Å^3
• Polar Surface Area: 35.58 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: 2.23
• LOG S: -3.64
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2