N-cyclopropyl-2-[4-(2-methoxyphenoxy)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase ID: 681175
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H25N3O3/c1-26-18-4-2-3-5-19(18)27-17-9-12-24(13-10-17)20-14-15(8-11-22-20)21(25)23-16-6-7-16/h2-5,8,11,14,16-17H,6-7,9-10,12-13H2,1H3,(H,23,25)
• InChIKey: TTZLFJLGNJJDAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-[4-(2-methoxyphenoxy)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-2-[4-(2-methoxyphenoxy)piperidin-1-yl]pyridine-4-carboxamide
• Synonyms: N-cyclopropyl-2-[4-(2-methoxyphenoxy)-1-piperidinyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.412778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4320378
• LogD (pH = 7.4): 2.4916756
• Log P: 2.4924955
• Molar Refractivity: 104.2769 cm^3
• Polarizability: 39.47298 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.35
• LOG S: -3.49
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6