N-cyclopropyl-2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase ID: 466378
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(c2cc(C(=O)NC3CC3)ccn2)CCC1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCCC(C1)c1nc2c([nH]1)cccc2C)NC1CC1
• InChI: InChI=1S/C22H25N5O/c1-14-4-2-6-18-20(14)26-21(25-18)16-5-3-11-27(13-16)19-12-15(9-10-23-19)22(28)24-17-7-8-17/h2,4,6,9-10,12,16-17H,3,5,7-8,11,13H2,1H3,(H,24,28)(H,25,26)
• InChIKey: WKVZGDLFIXOUMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyridine-4-carboxamide
• Synonyms: N-cyclopropyl-2-[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.746718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5765262
• LogD (pH = 7.4): 3.3195012
• Log P: 3.3463097
• Molar Refractivity: 109.8641 cm^3
• Polarizability: 42.27405 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.56
• LOG S: -2.42
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4