2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 462575
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C18H27N3O3/c1-17(2)10-21(8-7-18(17,23)11-24-3)16-13(15(19)22)9-12-5-4-6-14(12)20-16/h9,23H,4-8,10-11H2,1-3H3,(H2,19,22)/t18-/m1/s1
• InChIKey: CQJBHNRRMCRQCV-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.43083
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7479252
• LogD (pH = 7.4): 1.3398443
• Log P: 1.3568445
• Molar Refractivity: 93.5957 cm^3
• Polarizability: 35.226345 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.52
• LOG S: -2.93
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 4