1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-methyl-N-(3-methylbutyl)piperidine-4-carboxamide

• ChemBase ID: 842755
• Molecular Formular: C24H36N4O2
• Molecular Mass: 412.56824
• Monoisotopic Mass: 412.28382641
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CCC(C(=O)N(CCC(C)C)C)CC2)CC1
• Canonical SMILES: CC(CCN(C(=O)C1CCN(CC1)C1CCN(CC1)c1nc2c(o1)cccc2)C)C
• InChI: InChI=1S/C24H36N4O2/c1-18(2)8-13-26(3)23(29)19-9-14-27(15-10-19)20-11-16-28(17-12-20)24-25-21-6-4-5-7-22(21)30-24/h4-7,18-20H,8-17H2,1-3H3
• InChIKey: ARZFVSNHGQDFRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-methyl-N-(3-methylbutyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-methyl-N-(3-methylbutyl)piperidine-4-carboxamide
• Synonyms: 1'-(1,3-benzoxazol-2-yl)-N-methyl-N-(3-methylbutyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29169816
• LogD (pH = 7.4): 1.910437
• Log P: 3.4634037
• Molar Refractivity: 120.4958 cm^3
• Polarizability: 47.55009 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.98
• LOG S: -4.56
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5