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

• ChemBase ID: 696539
• Molecular Formular: C16H33N3O2
• Molecular Mass: 299.45212
• Monoisotopic Mass: 299.25727731
• SMILES: N1(CCC(CC1)CCC(=O)NCCN(C)C)C(COC)C
• Canonical SMILES: COCC(N1CCC(CC1)CCC(=O)NCCN(C)C)C
• InChI: InChI=1S/C16H33N3O2/c1-14(13-21-4)19-10-7-15(8-11-19)5-6-16(20)17-9-12-18(2)3/h14-15H,5-13H2,1-4H3,(H,17,20)
• InChIKey: QSMLXBKGGVTXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-3-[1-(1-methoxypropan-2-yl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-3-[1-(1-methoxypropan-2-yl)piperidin-4-yl]propanamide
• Synonyms: N-[2-(dimethylamino)ethyl]-3-[1-(2-methoxy-1-methylethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.185019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.5849004
• LogD (pH = 7.4): -2.5938632
• Log P: 0.70142776
• Molar Refractivity: 87.7464 cm^3
• Polarizability: 34.422592 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -0.7
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7