N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 709094
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)c2cc3c(OCO3)cc2)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc2c(c1)OCO2)C1CCCCC1
• InChI: InChI=1S/C21H25N3O3/c1-24(17-7-3-2-4-8-17)20-16(6-5-11-22-20)13-23-21(25)15-9-10-18-19(12-15)27-14-26-18/h5-6,9-12,17H,2-4,7-8,13-14H2,1H3,(H,23,25)
• InChIKey: PFVDKSPFGLHZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.54107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.981398
• LogD (pH = 7.4): 3.654957
• Log P: 3.6793683
• Molar Refractivity: 104.012 cm^3
• Polarizability: 39.463444 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.86
• LOG S: -4.14
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5