2-(1-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase ID: 773696
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2cc3c(OCO3)cc2)CCC1)C(N)(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C19H25N5O3/c1-19(2,20)17-11-24(22-21-17)10-13-4-3-7-23(9-13)18(25)14-5-6-15-16(8-14)27-12-26-15/h5-6,8,11,13H,3-4,7,9-10,12,20H2,1-2H3
• InChIKey: OUUWDNMGLNVRBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC Traditional name: 2-(1-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)propan-2-amine
• Synonyms: 2-(1-{[1-(1,3-benzodioxol-5-ylcarbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3574363
• LogD (pH = 7.4): 0.12097941
• Log P: 1.4622663
• Molar Refractivity: 111.3557 cm^3
• Polarizability: 38.55035 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.03
• LOG S: -3.25
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4