5-{4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-2,3-dimethyl-1H-indole

• ChemBase ID: 583462
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1n(cc(n1)COC)C1CCN(C(=O)c2cc3c(c([nH]c3cc2)C)C)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H25N5O2/c1-13-14(2)21-19-5-4-15(10-18(13)19)20(26)24-8-6-17(7-9-24)25-11-16(12-27-3)22-23-25/h4-5,10-11,17,21H,6-9,12H2,1-3H3
• InChIKey: NHFYOYRIOJVWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-2,3-dimethyl-1H-indole
• IUPAC Traditional name: 5-{4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-2,3-dimethyl-1H-indole
• Synonyms: 5-({4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}carbonyl)-2,3-dimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.126661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8970971
• LogD (pH = 7.4): 1.8970983
• Log P: 1.8970983
• Molar Refractivity: 116.0335 cm^3
• Polarizability: 40.262062 Å^3
• Polar Surface Area: 76.04 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: 0.97
• LOG S: -2.71
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4