N-({1-[3-(2-acetamidopropyl)-1H-indole-2-carbonyl]piperidin-4-yl}methyl)acetamide

• ChemBase ID: 830781
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(c(c2c([nH]1)cccc2)CC(NC(=O)C)C)C(=O)N1CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)C(=O)c1[nH]c2c(c1CC(NC(=O)C)C)cccc2
• InChI: InChI=1S/C22H30N4O3/c1-14(24-16(3)28)12-19-18-6-4-5-7-20(18)25-21(19)22(29)26-10-8-17(9-11-26)13-23-15(2)27/h4-7,14,17,25H,8-13H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: GADSTTXYDKHMKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[3-(2-acetamidopropyl)-1H-indole-2-carbonyl]piperidin-4-yl}methyl)acetamide
• IUPAC Traditional name: N-(1-{2-[4-(acetamidomethyl)piperidine-1-carbonyl]-1H-indol-3-yl}propan-2-yl)acetamide
• Synonyms: N-{2-[2-({4-[(acetylamino)methyl]-1-piperidinyl}carbonyl)-1H-indol-3-yl]-1-methylethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0851
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.43047747
• LogD (pH = 7.4): 0.4304699
• Log P: 0.43047777
• Molar Refractivity: 112.6284 cm^3
• Polarizability: 43.99522 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -1.26
• LOG S: -2.34
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6