N-cyclopropyl-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 582236
• Molecular Formular: C17H26N2O4
• Molecular Mass: 322.39934
• Monoisotopic Mass: 322.18925732
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C17H26N2O4/c1-12-16(23-10-9-22-12)17(21)19-8-2-3-13(11-19)4-7-15(20)18-14-5-6-14/h13-14H,2-11H2,1H3,(H,18,20)
• InChIKey: YTDNXYAUDLENMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-cyclopropyl-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-cyclopropyl-3-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.33481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14271243
• LogD (pH = 7.4): -0.14271164
• Log P: -0.14271162
• Molar Refractivity: 87.6157 cm^3
• Polarizability: 33.45799 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -3.4
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5