N-(3-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]piperidin-1-yl}phenyl)cyclopropanecarboxamide

• ChemBase ID: 834918
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: C(=O)(C1CC1)Nc1cc(N2CCC(NCC3Oc4c(OC3)cccc4)CC2)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C24H29N3O3/c28-24(17-8-9-17)26-19-4-3-5-20(14-19)27-12-10-18(11-13-27)25-15-21-16-29-22-6-1-2-7-23(22)30-21/h1-7,14,17-18,21,25H,8-13,15-16H2,(H,26,28)
• InChIKey: UKHVTHWEMVZLIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]piperidin-1-yl}phenyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(3-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]piperidin-1-yl}phenyl)cyclopropanecarboxamide
• Synonyms: N-(3-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-1-piperidinyl}phenyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.94522
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.02668612
• LogD (pH = 7.4): 1.2091855
• Log P: 3.1171749
• Molar Refractivity: 117.6218 cm^3
• Polarizability: 45.051193 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.03
• LOG S: -5.32
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6