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

• ChemBase ID: 687270
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O3/c1-3-19-22-11-16(12-23-19)20(25)24-8-4-7-21(2,13-24)10-15-5-6-17-18(9-15)27-14-26-17/h5-6,9,11-12H,3-4,7-8,10,13-14H2,1-2H3
• InChIKey: VVAPJTQRNDLMKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3273785
• LogD (pH = 7.4): 3.3273907
• Log P: 3.327391
• Molar Refractivity: 102.32 cm^3
• Polarizability: 39.208965 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.62
• LOG S: -5.05
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4