2-{4-[(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyridine-4-carbonitrile

• ChemBase ID: 613303
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: n1nc(cn1CC1CCN(c2nccc(C#N)c2)CC1)CN1C[C@@H](CC1)O
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)Cn1nnc(c1)CN1CC[C@H](C1)O
• InChI: InChI=1S/C19H25N7O/c20-10-16-1-5-21-19(9-16)25-7-2-15(3-8-25)11-26-13-17(22-23-26)12-24-6-4-18(27)14-24/h1,5,9,13,15,18,27H,2-4,6-8,11-12,14H2/t18-/m1/s1
• InChIKey: QKFFMSOISOIIKA-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyridine-4-carbonitrile
• IUPAC Traditional name: 2-{4-[(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyridine-4-carbonitrile
• Synonyms: 2-{4-[(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}isonicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.846585
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.45525557
• LogD (pH = 7.4): 0.80440557
• Log P: 0.9126069
• Molar Refractivity: 114.8436 cm^3
• Polarizability: 38.806244 Å^3
• Polar Surface Area: 94.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.16
• LOG S: -2.58
• Polar Surface Area: 94.1 Å^2
• Rotatable Bonds: 5