N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-amine

• ChemBase ID: 574905
• Molecular Formular: C24H33N3O4
• Molecular Mass: 427.53652
• Monoisotopic Mass: 427.24710655
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2noc3c2CCCC3)C)ccc1OC
• InChI: InChI=1S/C24H33N3O4/c1-26(14-12-17-10-11-21(29-2)22(15-17)30-3)18-7-6-13-27(16-18)24(28)23-19-8-4-5-9-20(19)31-25-23/h10-11,15,18H,4-9,12-14,16H2,1-3H3
• InChIKey: NMFBJBCVBPIQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.27216384
• LogD (pH = 7.4): 1.9091653
• Log P: 3.4199827
• Molar Refractivity: 121.0378 cm^3
• Polarizability: 45.73407 Å^3
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.05
• LOG S: -3.64
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 5