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

• ChemBase ID: 599501
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: n1c(cco1)CN1CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1nocc1)C
• InChI: InChI=1S/C16H28N4O2/c1-19(2)11-8-17-16(21)4-3-14-5-9-20(10-6-14)13-15-7-12-22-18-15/h7,12,14H,3-6,8-11,13H2,1-2H3,(H,17,21)
• InChIKey: RKBLIIIFFMUPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.733444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.4012675
• LogD (pH = 7.4): -1.0055355
• Log P: 0.5023186
• Molar Refractivity: 87.8165 cm^3
• Polarizability: 33.785755 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.54
• LOG S: -0.59
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 7