(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1H-imidazol-2-ylmethyl)piperidin-3-ol

• ChemBase ID: 755957
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1ncc[nH]1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1ncc[nH]1
• InChI: InChI=1S/C16H19N3O3/c20-13-8-19(9-16-17-4-5-18-16)6-3-12(13)11-1-2-14-15(7-11)22-10-21-14/h1-2,4-5,7,12-13,20H,3,6,8-10H2,(H,17,18)/t12-,13+/m0/s1
• InChIKey: RCIHMMHWVNKZRH-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1H-imidazol-2-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1H-imidazol-2-ylmethyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(1H-imidazol-2-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612389
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.52801496
• LogD (pH = 7.4): 0.6425605
• Log P: 0.7668118
• Molar Refractivity: 80.7195 cm^3
• Polarizability: 31.60015 Å^3
• Polar Surface Area: 70.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.87
• LOG S: -1.13
• Polar Surface Area: 70.61 Å^2
• Rotatable Bonds: 3