1-(3,4-dimethoxybenzenesulfonyl)-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase ID: 343449
• Molecular Formular: C21H29N5O5S
• Molecular Mass: 463.55046
• Monoisotopic Mass: 463.18894005
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(C(=O)N3CCCC3)c2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N5O5S/c1-30-19-8-7-17(12-20(19)31-2)32(28,29)26-11-5-6-16(14-26)13-25-15-18(22-23-25)21(27)24-9-3-4-10-24/h7-8,12,15-16H,3-6,9-11,13-14H2,1-2H3
• InChIKey: AVQWMGFAFCBOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxybenzenesulfonyl)-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC Traditional name: 1-(3,4-dimethoxybenzenesulfonyl)-3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}piperidine
• Synonyms: 1-[(3,4-dimethoxyphenyl)sulfonyl]-3-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.1599505
• LogD (pH = 7.4): 1.1599506
• Log P: 1.1599506
• Molar Refractivity: 130.4771 cm^3
• Polarizability: 46.078304 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 1.13
• LOG S: -2.77
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 4