1-{1-[(1-methyl-1H-indol-6-yl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid

• ChemBase ID: 787008
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCC(N2CCC(C(=O)O)CC2)CC1)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C21H29N3O2/c1-22-9-4-17-3-2-16(14-20(17)22)15-23-10-7-19(8-11-23)24-12-5-18(6-13-24)21(25)26/h2-4,9,14,18-19H,5-8,10-13,15H2,1H3,(H,25,26)
• InChIKey: WIVOFSIUDBQGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(1-methyl-1H-indol-6-yl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{1-[(1-methylindol-6-yl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid
• Synonyms: 1'-[(1-methyl-1H-indol-6-yl)methyl]-1,4'-bipiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0243278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0501654
• LogD (pH = 7.4): -0.58451
• Log P: -0.41760617
• Molar Refractivity: 104.4169 cm^3
• Polarizability: 41.509422 Å^3
• Polar Surface Area: 48.71 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: 2.66
• LOG S: -6.13
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4