({1-[1-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)dimethylamine

• ChemBase ID: 527088
• Molecular Formular: C19H25ClN6O
• Molecular Mass: 388.8944
• Monoisotopic Mass: 388.17783713
• SMILES: n1n(cc(n1)CN(C)C)C1CCN(C(=O)C2Nc3c(C2)cc(cc3)Cl)CC1
• Canonical SMILES: CN(Cc1nnn(c1)C1CCN(CC1)C(=O)C1Cc2c(N1)ccc(c2)Cl)C
• InChI: InChI=1S/C19H25ClN6O/c1-24(2)11-15-12-26(23-22-15)16-5-7-25(8-6-16)19(27)18-10-13-9-14(20)3-4-17(13)21-18/h3-4,9,12,16,18,21H,5-8,10-11H2,1-2H3
• InChIKey: SWWZSWMPPQYTDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[1-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)dimethylamine
• IUPAC Traditional name: ({1-[1-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)dimethylamine
• Synonyms: 1-(1-{1-[(5-chloro-2,3-dihydro-1H-indol-2-yl)carbonyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.735738
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08767133
• LogD (pH = 7.4): 1.1871126
• Log P: 1.3000416
• Molar Refractivity: 118.6136 cm^3
• Polarizability: 40.400894 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -2.69
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4