5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2,4-dimethylpyrimidine

• ChemBase ID: 334579
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O3/c1-14-17(11-22-15(2)23-14)20(25)24-8-4-7-21(3,12-24)10-16-5-6-18-19(9-16)27-13-26-18/h5-6,9,11H,4,7-8,10,12-13H2,1-3H3
• InChIKey: QKRSQHUKFLCUQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2,4-dimethylpyrimidine
• IUPAC Traditional name: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2,4-dimethylpyrimidine
• Synonyms: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-2,4-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8788946
• LogD (pH = 7.4): 2.8791456
• Log P: 2.8791487
• Molar Refractivity: 102.2846 cm^3
• Polarizability: 39.132988 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.55
• LOG S: -5.1
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 3