(1S,2S)-2-[4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazin-1-yl]cyclohexan-1-ol

• ChemBase ID: 824246
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C22H31N3O2/c1-14-8-9-15(2)20-19(14)16(3)21(23-20)22(27)25-12-10-24(11-13-25)17-6-4-5-7-18(17)26/h8-9,17-18,23,26H,4-7,10-13H2,1-3H3/t17-,18-/m0/s1
• InChIKey: YTOUOLUQFGZXSL-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-[4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazin-1-yl]cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-[4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazin-1-yl]cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-{4-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-1-piperazinyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.051951
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.232835
• LogD (pH = 7.4): 2.9344313
• Log P: 3.401752
• Molar Refractivity: 109.4432 cm^3
• Polarizability: 42.776527 Å^3
• Polar Surface Area: 59.57 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: 1.9
• LOG S: -3.52
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 2