N-[2-(dimethylamino)ethyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 853525
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: N1(Cc2ccncc2)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C18H30N4O/c1-21(2)14-11-20-18(23)4-3-16-7-12-22(13-8-16)15-17-5-9-19-10-6-17/h5-6,9-10,16H,3-4,7-8,11-15H2,1-2H3,(H,20,23)
• InChIKey: WCNMPBXVEDGLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: N-[2-(dimethylamino)ethyl]-3-[1-(4-pyridinylmethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.982897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.161933
• LogD (pH = 7.4): -1.7497349
• Log P: 0.83862895
• Molar Refractivity: 94.7398 cm^3
• Polarizability: 36.90401 Å^3
• Polar Surface Area: 48.47 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: 1.06
• LOG S: -1.06
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7