6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase ID: 573145
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)CC(CC1)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCC(C1)N(C)C
• InChI: InChI=1S/C22H30N4O2/c1-25(2)19-12-14-26(16-19)21-11-8-18(15-24-21)22(27)23-13-4-5-17-6-9-20(28-3)10-7-17/h6-11,15,19H,4-5,12-14,16H2,1-3H3,(H,23,27)
• InChIKey: CUBHOPPSAFTPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• Synonyms: 6-[3-(dimethylamino)-1-pyrrolidinyl]-N-[3-(4-methoxyphenyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.613001
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44542316
• LogD (pH = 7.4): 1.1197838
• Log P: 2.7992692
• Molar Refractivity: 113.6358 cm^3
• Polarizability: 42.884216 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -4.82
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6