3-({1-[4-(morpholin-4-yl)butanoyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 849903
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)CCCN2CCOCC2)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)CCCN1CCOCC1
• InChI: InChI=1S/C20H29N3O3/c21-20(25)18-4-1-3-16(14-18)13-17-6-8-23(15-17)19(24)5-2-7-22-9-11-26-12-10-22/h1,3-4,14,17H,2,5-13,15H2,(H2,21,25)
• InChIKey: RCBMJCQATFRNGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[4-(morpholin-4-yl)butanoyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-({1-[4-(morpholin-4-yl)butanoyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 3-({1-[4-(4-morpholinyl)butanoyl]-3-pyrrolidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.882721
• LogD (pH = 7.4): 0.6045751
• Log P: 0.81551903
• Molar Refractivity: 102.0042 cm^3
• Polarizability: 39.073463 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.7
• LOG S: -2.42
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7