1-(1H-indole-2-carbonyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase ID: 348265
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC(=O)N(CC1)CCN1CCCCC1
• Canonical SMILES: O=C1CCN(CCN1CCN1CCCCC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H28N4O2/c26-20-8-11-25(15-14-24(20)13-12-23-9-4-1-5-10-23)21(27)19-16-17-6-2-3-7-18(17)22-19/h2-3,6-7,16,22H,1,4-5,8-15H2
• InChIKey: GREYOEBHWIEEAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indole-2-carbonyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(1H-indole-2-carbonyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• Synonyms: 1-(1H-indol-2-ylcarbonyl)-4-[2-(1-piperidinyl)ethyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.327783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4975629
• LogD (pH = 7.4): 0.26027873
• Log P: 1.3428926
• Molar Refractivity: 106.4855 cm^3
• Polarizability: 41.74874 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -2.43
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 4