3-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2,8-diazaspiro[4.5]decane

• ChemBase ID: 633135
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: C(=O)(N1CCC(CCn2c(ncc2)C)CC1)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C20H33N5O/c1-16-22-9-13-24(16)10-2-17-3-11-25(12-4-17)19(26)18-14-20(15-23-18)5-7-21-8-6-20/h9,13,17-18,21,23H,2-8,10-12,14-15H2,1H3
• InChIKey: NZNLIVIRZDTNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 3-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}-2,8-diazaspiro[4.5]decane
• Synonyms: 3-({4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.4444003
• LogD (pH = 7.4): -5.4143324
• Log P: 0.011666481
• Molar Refractivity: 103.089 cm^3
• Polarizability: 40.366158 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.02
• LOG S: -3.15
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4