N-cyclopropyl-4-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperazine-2-carboxamide

• ChemBase ID: 569253
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CC(C(=O)NC2CC2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1cccc2c1[nH]c(c2C)C)NC1CC1
• InChI: InChI=1S/C19H26N4O/c1-12-13(2)21-18-14(4-3-5-16(12)18)10-23-9-8-20-17(11-23)19(24)22-15-6-7-15/h3-5,15,17,20-21H,6-11H2,1-2H3,(H,22,24)
• InChIKey: BFBBIQNVEYQDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-4-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-4-[(2,3-dimethyl-1H-indol-7-yl)methyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.420866
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2982576
• LogD (pH = 7.4): 0.37398165
• Log P: 1.7626965
• Molar Refractivity: 96.3935 cm^3
• Polarizability: 38.45727 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.57
• LOG S: -2.92
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4