2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(3R)-piperidin-3-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 607130
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(nc2c(n1C)ccc(C(=O)N[C@H]1CNCCC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N[C@@H]1CCCNC1
• InChI: InChI=1S/C18H25N5O2/c1-22-16-5-4-12(17(25)20-13-3-2-7-19-10-13)9-15(16)21-18(22)23-8-6-14(24)11-23/h4-5,9,13-14,19,24H,2-3,6-8,10-11H2,1H3,(H,20,25)/t13-,14+/m1/s1
• InChIKey: IYPSNUOMNHXZOC-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(3R)-piperidin-3-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(3R)-piperidin-3-yl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-[(3R)-3-piperidinyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484647
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.62677
• LogD (pH = 7.4): -1.3889214
• Log P: 0.70905125
• Molar Refractivity: 96.5367 cm^3
• Polarizability: 37.634186 Å^3
• Polar Surface Area: 82.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.04
• LOG S: -2.98
• Polar Surface Area: 82.42 Å^2
• Rotatable Bonds: 3