N-cyclopropyl-1-[1-(2-methylbenzoyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 414611
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccccc1C)NC1CC1
• InChI: InChI=1S/C22H31N3O2/c1-16-5-2-3-7-20(16)22(27)24-13-10-19(11-14-24)25-12-4-6-17(15-25)21(26)23-18-8-9-18/h2-3,5,7,17-19H,4,6,8-15H2,1H3,(H,23,26)
• InChIKey: MUCNOTGHBFAVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[1-(2-methylbenzoyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[1-(2-methylbenzoyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-(2-methylbenzoyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.623552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4453361
• LogD (pH = 7.4): -0.112052925
• Log P: 1.9227818
• Molar Refractivity: 107.5801 cm^3
• Polarizability: 41.255154 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.35
• LOG S: -3.77
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4