(3R,4R)-4-cyclopropyl-3-methyl-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-ol

• ChemBase ID: 543352
• Molecular Formular: C19H26N2O
• Molecular Mass: 298.42254
• Monoisotopic Mass: 298.20451346
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: Cn1c(CN2CC[C@@]([C@@H](C2)C)(O)C2CC2)cc2c1cccc2
• InChI: InChI=1S/C19H26N2O/c1-14-12-21(10-9-19(14,22)16-7-8-16)13-17-11-15-5-3-4-6-18(15)20(17)2/h3-6,11,14,16,22H,7-10,12-13H2,1-2H3/t14-,19+/m1/s1
• InChIKey: NHENHYRAAJYNIL-KUHUBIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclopropyl-3-methyl-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-cyclopropyl-3-methyl-1-[(1-methylindol-2-yl)methyl]piperidin-4-ol
• Synonyms: (3R*,4R*)-4-cyclopropyl-3-methyl-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2811
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5189073
• LogD (pH = 7.4): 1.0948994
• Log P: 2.6588109
• Molar Refractivity: 90.4337 cm^3
• Polarizability: 36.45172 Å^3
• Polar Surface Area: 28.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.63
• LOG S: -2.62
• Polar Surface Area: 28.4 Å^2
• Rotatable Bonds: 3