N-[2-(morpholin-4-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide

• ChemBase ID: 848328
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(=O)(c1cc(CC2CCNCC2)ccc1)NCCN1CCOCC1
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)NCCN1CCOCC1
• InChI: InChI=1S/C19H29N3O2/c23-19(21-8-9-22-10-12-24-13-11-22)18-3-1-2-17(15-18)14-16-4-6-20-7-5-16/h1-3,15-16,20H,4-14H2,(H,21,23)
• InChIKey: CYZHVBZAXRSTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide
• Synonyms: N-[2-(4-morpholinyl)ethyl]-3-(4-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.037703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4979796
• LogD (pH = 7.4): -1.3966423
• Log P: 1.3973398
• Molar Refractivity: 97.1487 cm^3
• Polarizability: 37.46782 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.78
• LOG S: -2.28
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6