(3S,4R)-1-(7-chloro-1-methyl-1H-indole-2-carbonyl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 754742
• Molecular Formular: C16H19ClN2O3
• Molecular Mass: 322.78666
• Monoisotopic Mass: 322.10842016
• SMILES: c1(n(c2c(c1)cccc2Cl)C)C(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1cc2c(n1C)c(Cl)ccc2
• InChI: InChI=1S/C16H19ClN2O3/c1-18-13(7-10-3-2-4-12(17)15(10)18)16(22)19-6-5-11(9-20)14(21)8-19/h2-4,7,11,14,20-21H,5-6,8-9H2,1H3/t11-,14-/m1/s1
• InChIKey: IOTWSFXBMFKWFA-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(7-chloro-1-methyl-1H-indole-2-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-(7-chloro-1-methylindole-2-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[(7-chloro-1-methyl-1H-indol-2-yl)carbonyl]-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8630355
• LogD (pH = 7.4): 0.8630355
• Log P: 0.86303556
• Molar Refractivity: 85.4003 cm^3
• Polarizability: 33.58833 Å^3
• Polar Surface Area: 65.7 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: -0.4
• LOG S: -2.52
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 2