4-(pyridin-3-yl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-ol

• ChemBase ID: 512379
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-14-6-7-15(2)19-18(14)16(3)20(24-19)21(26)25-11-8-22(27,9-12-25)17-5-4-10-23-13-17/h4-7,10,13,24,27H,8-9,11-12H2,1-3H3
• InChIKey: KUMQJQDFTCOLBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-ol
• IUPAC Traditional name: 4-(pyridin-3-yl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-ol
• Synonyms: 4-(3-pyridinyl)-1-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.644358
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.524414
• LogD (pH = 7.4): 2.578153
• Log P: 2.5788946
• Molar Refractivity: 107.087 cm^3
• Polarizability: 41.459343 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.22
• LOG S: -2.89
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2