methyl 2-[3-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)-1H-indol-1-yl]acetate

• ChemBase ID: 754214
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: n1(cc(c2c1cccc2)CN1CC(Nc2cc3c(OCO3)cc2)CCC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cc(c2c1cccc2)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H27N3O4/c1-29-24(28)15-27-13-17(20-6-2-3-7-21(20)27)12-26-10-4-5-19(14-26)25-18-8-9-22-23(11-18)31-16-30-22/h2-3,6-9,11,13,19,25H,4-5,10,12,14-16H2,1H3
• InChIKey: IJLDTVJTHDROCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)-1H-indol-1-yl]acetate
• IUPAC Traditional name: methyl 2-(3-{[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl}indol-1-yl)acetate
• Synonyms: methyl (3-{[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]methyl}-1H-indol-1-yl)acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06508105
• LogD (pH = 7.4): 1.4248775
• Log P: 3.224255
• Molar Refractivity: 118.6985 cm^3
• Polarizability: 46.859394 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.1
• LOG S: -4.7
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 6