N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[(prop-2-en-1-yl)amino]piperidin-1-yl}benzamide

• ChemBase ID: 364488
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(CC1)NCC=C
• Canonical SMILES: C=CCNC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H27N3O3/c1-2-11-24-19-9-12-26(13-10-19)20-6-4-18(5-7-20)23(27)25-15-17-3-8-21-22(14-17)29-16-28-21/h2-8,14,19,24H,1,9-13,15-16H2,(H,25,27)
• InChIKey: WBGKCOMLTKZHBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[(prop-2-en-1-yl)amino]piperidin-1-yl}benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-(prop-2-en-1-ylamino)piperidin-1-yl]benzamide
• Synonyms: 4-[4-(allylamino)-1-piperidinyl]-N-(1,3-benzodioxol-5-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3217328
• LogD (pH = 7.4): 0.5956922
• Log P: 2.8783207
• Molar Refractivity: 114.1603 cm^3
• Polarizability: 43.481987 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.88
• LOG S: -4.48
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7