propyl (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carboxylate

• ChemBase ID: 402178
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: N1(C(=O)OCCC)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCCOC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H21NO5/c1-2-7-20-16(19)17-6-5-12(13(18)9-17)11-3-4-14-15(8-11)22-10-21-14/h3-4,8,12-13,18H,2,5-7,9-10H2,1H3/t12-,13+/m0/s1
• InChIKey: RLUMJNBRJYTJSQ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: propyl (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carboxylate
• Synonyms: propyl (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.813158
• LogD (pH = 7.4): 1.813158
• Log P: 1.813158
• Molar Refractivity: 78.9925 cm^3
• Polarizability: 31.208202 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.55
• LOG S: -3.62
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4