1-(2-chloropyridine-4-carbonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase ID: 369691
• Molecular Formular: C19H23ClN4O
• Molecular Mass: 358.86512
• Monoisotopic Mass: 358.15603906
• SMILES: N1(C(=O)c2cc(ncc2)Cl)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1ccnc(c1)Cl)Cc1ccncc1
• InChI: InChI=1S/C19H23ClN4O/c1-2-23(13-15-5-8-21-9-6-15)17-4-3-11-24(14-17)19(25)16-7-10-22-18(20)12-16/h5-10,12,17H,2-4,11,13-14H2,1H3
• InChIKey: RCZMVQUACMIZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridine-4-carbonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: 1-(2-chloropyridine-4-carbonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• Synonyms: 1-(2-chloroisonicotinoyl)-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6617569
• LogD (pH = 7.4): 1.0879627
• Log P: 2.2256055
• Molar Refractivity: 101.0736 cm^3
• Polarizability: 38.418324 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -2.15
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4