1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-2-methyl-2-(1H-pyrrol-1-yl)propan-1-one

• ChemBase ID: 512276
• Molecular Formular: C18H30N2O2
• Molecular Mass: 306.443
• Monoisotopic Mass: 306.23072821
• SMILES: N1(C(=O)C(n2cccc2)(C)C)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)C(n1cccc1)(C)C)C
• InChI: InChI=1S/C18H30N2O2/c1-14(2)12-15-13-19(11-8-18(15,5)22)16(21)17(3,4)20-9-6-7-10-20/h6-7,9-10,14-15,22H,8,11-13H2,1-5H3/t15-,18+/m0/s1
• InChIKey: UKEXHQVNJYTNNV-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-2-methyl-2-(1H-pyrrol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-2-methyl-2-(pyrrol-1-yl)propan-1-one
• Synonyms: (3S*,4R*)-3-isobutyl-4-methyl-1-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7071705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6508453
• LogD (pH = 7.4): 2.6508453
• Log P: 2.6508453
• Molar Refractivity: 89.1504 cm^3
• Polarizability: 34.914 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.26
• LOG S: -4.22
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 4