3-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 545150
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1OCCC1)c1cc(N(C)C)ccc1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C22H33N3O3/c1-24(2)19-6-3-5-18(15-19)22(27)25-12-10-17(11-13-25)8-9-21(26)23-16-20-7-4-14-28-20/h3,5-6,15,17,20H,4,7-14,16H2,1-2H3,(H,23,26)
• InChIKey: QYBBSODLSKKCEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: 3-{1-[3-(dimethylamino)benzoyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.551031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9135827
• LogD (pH = 7.4): 1.9207927
• Log P: 1.9208853
• Molar Refractivity: 111.89 cm^3
• Polarizability: 42.37097 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -4.96
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6