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

• ChemBase ID: 450338
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(c(n(c2c1cccc2)CC(=O)N)C)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1c2ccccc2n(c1C)CC(=O)N
• InChI: InChI=1S/C21H30N4O2/c1-15-19(18-8-3-4-9-20(18)25(15)14-21(22)27)13-24-12-6-5-7-17(24)10-11-23-16(2)26/h3-4,8-9,17H,5-7,10-14H2,1-2H3,(H2,22,27)(H,23,26)
• InChIKey: KIDMQEZBSNCBAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.926599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.328871
• LogD (pH = 7.4): -1.2128508
• Log P: 1.0996383
• Molar Refractivity: 107.7116 cm^3
• Polarizability: 42.608562 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.76
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 7