1'-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}spiro[indene-1,4'-piperidine]

• ChemBase ID: 698055
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C23H29N5O/c29-22(21-18-28(25-24-21)17-16-26-12-4-1-5-13-26)27-14-10-23(11-15-27)9-8-19-6-2-3-7-20(19)23/h2-3,6-9,18H,1,4-5,10-17H2
• InChIKey: DKAVTNCPWUNYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}spiro[indene-1,4'-piperidine]
• IUPAC Traditional name: 1'-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}spiro[indene-1,4'-piperidine]
• Synonyms: 1'-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)spiro[indene-1,4'-piperidine]

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.028077494
• LogD (pH = 7.4): 1.7064114
• Log P: 2.9147935
• Molar Refractivity: 127.5956 cm^3
• Polarizability: 43.56657 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.41
• LOG S: -3.97
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4