4-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 664485
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2cc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H21N5O/c1-12-3-2-4-15-17(12)23-18(22-15)13-6-9-24(10-7-13)19(25)14-5-8-21-16(20)11-14/h2-5,8,11,13H,6-7,9-10H2,1H3,(H2,20,21)(H,22,23)
• InChIKey: XDHKLJLGDVQFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: 4-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: 4-{[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]carbonyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.534458
• LogD (pH = 7.4): 2.0025384
• Log P: 2.0115438
• Molar Refractivity: 97.9754 cm^3
• Polarizability: 37.556725 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.63
• LOG S: -3.04
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2