N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)benzamide

• ChemBase ID: 323386
• Molecular Formular: C28H38N4O4
• Molecular Mass: 494.62572
• Monoisotopic Mass: 494.28930572
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NCC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC(N1CCOCC1)(C)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H38N4O4/c1-28(2,32-13-15-34-16-14-32)19-30-23-9-11-31(12-10-23)24-6-4-22(5-7-24)27(33)29-18-21-3-8-25-26(17-21)36-20-35-25/h3-8,17,23,30H,9-16,18-20H2,1-2H3,(H,29,33)
• InChIKey: NJAFZFSJADGMDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)benzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-4-(4-{[2-methyl-2-(4-morpholinyl)propyl]amino}-1-piperidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680735
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7063927
• LogD (pH = 7.4): -0.105375774
• Log P: 2.6443665
• Molar Refractivity: 141.1482 cm^3
• Polarizability: 54.423904 Å^3
• Polar Surface Area: 75.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.29
• LOG S: -3.86
• Polar Surface Area: 75.3 Å^2
• Rotatable Bonds: 8