1-(2-chloropyridine-4-carbonyl)-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine

• ChemBase ID: 338923
• Molecular Formular: C17H27ClN4O
• Molecular Mass: 338.87548
• Monoisotopic Mass: 338.18733918
• SMILES: N1(C(=O)c2cc(ncc2)Cl)CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)c1ccnc(c1)Cl)C)C
• InChI: InChI=1S/C17H27ClN4O/c1-20(2)9-5-10-21(3)15-6-4-11-22(13-15)17(23)14-7-8-19-16(18)12-14/h7-8,12,15H,4-6,9-11,13H2,1-3H3
• InChIKey: PCMRHNWEXYBHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridine-4-carbonyl)-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine
• IUPAC Traditional name: 1-(2-chloropyridine-4-carbonyl)-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine
• Synonyms: N-[1-(2-chloroisonicotinoyl)-3-piperidinyl]-N,N',N'-trimethyl-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.9162066
• LogD (pH = 7.4): -1.3050821
• Log P: 1.440601
• Molar Refractivity: 96.7538 cm^3
• Polarizability: 36.77764 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.14
• LOG S: -0.98
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5