N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-5-chloro-3-methyl-1H-indole-2-carboxamide

• ChemBase ID: 493924
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-11-14-9-13(19)4-5-15(14)22-16(11)18(25)21-6-8-23-7-2-3-12(10-23)17(20)24/h4-5,9,12,22H,2-3,6-8,10H2,1H3,(H2,20,24)(H,21,25)
• InChIKey: KHOUBCFHZVQGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-5-chloro-3-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-5-chloro-3-methyl-1H-indole-2-carboxamide
• Synonyms: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-5-chloro-3-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.440809
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0559164
• LogD (pH = 7.4): 0.7175525
• Log P: 1.6245114
• Molar Refractivity: 98.9123 cm^3
• Polarizability: 38.740726 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.01
• LOG S: -3.56
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 5