N-({1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

• ChemBase ID: 691171
• Molecular Formular: C23H24ClN3O3
• Molecular Mass: 425.90796
• Monoisotopic Mass: 425.15061932
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(Cc2c(cc3c(c2)OCO3)Cl)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H24ClN3O3/c24-18-10-22-21(29-14-30-22)9-17(18)13-27-7-3-4-15(12-27)11-25-23(28)20-8-16-5-1-2-6-19(16)26-20/h1-2,5-6,8-10,15,26H,3-4,7,11-14H2,(H,25,28)
• InChIKey: AKJSMCRPERXENG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: N-({1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• Synonyms: N-({1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}methyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.370693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6127092
• LogD (pH = 7.4): 3.2250786
• Log P: 3.5470402
• Molar Refractivity: 116.3517 cm^3
• Polarizability: 45.976513 Å^3
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.26
• LOG S: -4.81
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 5