N-(4-{4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]piperidin-1-yl}phenyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 615159
• Molecular Formular: C29H31N3O3
• Molecular Mass: 469.57474
• Monoisotopic Mass: 469.23654187
• SMILES: C(=O)(c1cc2c(OCO2)cc1)Nc1ccc(N2CCC(NC3c4c(CCC3)cccc4)CC2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccc(cc1)N1CCC(CC1)NC1CCCc2c1cccc2
• InChI: InChI=1S/C29H31N3O3/c33-29(21-8-13-27-28(18-21)35-19-34-27)31-22-9-11-24(12-10-22)32-16-14-23(15-17-32)30-26-7-3-5-20-4-1-2-6-25(20)26/h1-2,4,6,8-13,18,23,26,30H,3,5,7,14-17,19H2,(H,31,33)
• InChIKey: DBMHSTXAMFXMKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]piperidin-1-yl}phenyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{4-[4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)piperidin-1-yl]phenyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{4-[4-(1,2,3,4-tetrahydro-1-naphthalenylamino)-1-piperidinyl]phenyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646196
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9300696
• LogD (pH = 7.4): 2.6541426
• Log P: 5.1534324
• Molar Refractivity: 138.7378 cm^3
• Polarizability: 52.69845 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.95
• LOG S: -5.99
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5