[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase ID: 517610
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C22H25N3O2/c1-14-6-7-18-17(13-14)15(2)20(24-18)22(27)25-11-8-16(9-12-25)21(26)19-5-3-4-10-23-19/h3-7,10,13,16,21,24,26H,8-9,11-12H2,1-2H3
• InChIKey: YFNDUXVRUWNGFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC Traditional name: [1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• Synonyms: {1-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}(2-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.338288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8463693
• LogD (pH = 7.4): 2.8950722
• Log P: 2.8957334
• Molar Refractivity: 106.1973 cm^3
• Polarizability: 41.53935 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.92
• LOG S: -1.34
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3