N-(2-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-3-yl}ethyl)acetamide

• ChemBase ID: 681420
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CC(CCNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCCC1CCCN(C1)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H29N3O/c1-14-15(2)22-20-18(7-4-8-19(14)20)13-23-11-5-6-17(12-23)9-10-21-16(3)24/h4,7-8,17,22H,5-6,9-13H2,1-3H3,(H,21,24)
• InChIKey: TVNRUHVCOXOXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-3-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-3-yl}ethyl)acetamide
• Synonyms: N-(2-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-3-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.124779
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7470052
• LogD (pH = 7.4): 0.45715427
• Log P: 2.661581
• Molar Refractivity: 100.1227 cm^3
• Polarizability: 39.52046 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.46
• LOG S: -3.69
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5