(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-3-ol

• ChemBase ID: 544662
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: N1(c2cc(C(=O)N3CCCC3)ccn2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H25N3O4/c26-18-13-25(10-6-17(18)15-3-4-19-20(11-15)29-14-28-19)21-12-16(5-7-23-21)22(27)24-8-1-2-9-24/h3-5,7,11-12,17-18,26H,1-2,6,8-10,13-14H2/t17-,18+/m0/s1
• InChIKey: SDXXUOXARLREKN-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[4-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454678
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0061998
• LogD (pH = 7.4): 2.0586233
• Log P: 2.0593374
• Molar Refractivity: 108.893 cm^3
• Polarizability: 41.144646 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.83
• LOG S: -2.79
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 3