N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 587890
• Molecular Formular: C22H32ClN3O4
• Molecular Mass: 437.96018
• Monoisotopic Mass: 437.2081342
• SMILES: N1(C(=O)CCN2OCCCC2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C22H32ClN3O4/c1-29-20-8-7-18(15-19(20)23)24-21(27)9-6-17-5-4-11-25(16-17)22(28)10-13-26-12-2-3-14-30-26/h7-8,15,17H,2-6,9-14,16H2,1H3,(H,24,27)
• InChIKey: HLXTXKOAULXWCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}propanamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2287242
• LogD (pH = 7.4): 2.2293394
• Log P: 2.2293475
• Molar Refractivity: 117.9072 cm^3
• Polarizability: 45.56142 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.18
• LOG S: -3.92
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7