N-methyl-1-(3-methyl-1H-indole-2-carbonyl)-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase ID: 788447
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1[nH]c2c(c1C)cccc2)CCc1ccccn1
• InChI: InChI=1S/C23H28N4O/c1-17-20-10-3-4-11-21(20)25-22(17)23(28)27-14-7-9-19(16-27)26(2)15-12-18-8-5-6-13-24-18/h3-6,8,10-11,13,19,25H,7,9,12,14-16H2,1-2H3
• InChIKey: SPZFEBCEOFJMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-(3-methyl-1H-indole-2-carbonyl)-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC Traditional name: N-methyl-1-(3-methyl-1H-indole-2-carbonyl)-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• Synonyms: N-methyl-1-[(3-methyl-1H-indol-2-yl)carbonyl]-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5164385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21117017
• LogD (pH = 7.4): 1.9648341
• Log P: 3.1129172
• Molar Refractivity: 112.7982 cm^3
• Polarizability: 44.320213 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.25
• LOG S: -1.71
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5