(3R,4R)-4-(azepan-1-yl)-1-(1H-indole-2-carbonyl)piperidin-3-ol

• ChemBase ID: 862323
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(C(=O)N2C[C@H]([C@H](N3CCCCCC3)CC2)O)[nH]c2c(c1)cccc2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H27N3O2/c24-19-14-23(12-9-18(19)22-10-5-1-2-6-11-22)20(25)17-13-15-7-3-4-8-16(15)21-17/h3-4,7-8,13,18-19,21,24H,1-2,5-6,9-12,14H2/t18-,19-/m1/s1
• InChIKey: NVDKAQAOWKAWGQ-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-(1H-indole-2-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-(1H-indole-2-carbonyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-(1H-indol-2-ylcarbonyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.321697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4972084
• LogD (pH = 7.4): -0.33482808
• Log P: 1.9214476
• Molar Refractivity: 99.185 cm^3
• Polarizability: 39.32446 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: 1.18
• LOG S: -2.7
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 2