5-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 661304
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2cnc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H19N5O/c1-13-3-2-4-17-18(13)24-19(23-17)14-7-9-25(10-8-14)20(26)15-5-6-16(11-21)22-12-15/h2-6,12,14H,7-10H2,1H3,(H,23,24)
• InChIKey: KAGKFMMWHSUOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.132512
• LogD (pH = 7.4): 2.480736
• Log P: 2.487959
• Molar Refractivity: 98.3111 cm^3
• Polarizability: 38.253162 Å^3
• Polar Surface Area: 85.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.28
• Polar Surface Area: 85.67 Å^2
• Rotatable Bonds: 2