5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase ID: 676450
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(ncc(CN2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)cn1)C(C)C
• Canonical SMILES: CC(c1ncc(cn1)CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H29N3O2/c1-16(2)21-23-11-18(12-24-21)13-25-8-4-7-22(3,14-25)10-17-5-6-19-20(9-17)27-15-26-19/h5-6,9,11-12,16H,4,7-8,10,13-15H2,1-3H3
• InChIKey: XMENEESEQKWICB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-2-isopropylpyrimidine
• Synonyms: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-2-isopropylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8655969
• LogD (pH = 7.4): 3.6569602
• Log P: 4.547187
• Molar Refractivity: 106.5654 cm^3
• Polarizability: 41.49389 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.75
• LOG S: -4.97
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 5