3-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2,8-diazaspiro[4.5]decane

• ChemBase ID: 471605
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(nc2c([nH]1)cccc2)C1CCN(C(=O)C2NCC3(C2)CCNCC3)CC1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H29N5O/c27-20(18-13-21(14-23-18)7-9-22-10-8-21)26-11-5-15(6-12-26)19-24-16-3-1-2-4-17(16)25-19/h1-4,15,18,22-23H,5-14H2,(H,24,25)
• InChIKey: JUWXYDWINYSHNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.777201
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.8260083
• LogD (pH = 7.4): -4.3590455
• Log P: 0.6467876
• Molar Refractivity: 104.9272 cm^3
• Polarizability: 42.513885 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.2
• LOG S: -2.9
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2