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

• ChemBase ID: 741848
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)C2NCC3(C2)CCNCC3)CC1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H31N5O/c1-15-3-2-4-17-19(15)26-20(25-17)16-5-11-27(12-6-16)21(28)18-13-22(14-24-18)7-9-23-10-8-22/h2-4,16,18,23-24H,5-14H2,1H3,(H,25,26)
• InChIKey: MYKRJVIWADTIDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.272007
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.4598565
• LogD (pH = 7.4): -3.8494005
• Log P: 1.2011544
• Molar Refractivity: 109.9684 cm^3
• Polarizability: 44.279427 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.66
• LOG S: -3.4
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2