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

• ChemBase ID: 682238
• Molecular Formular: C20H27NO4
• Molecular Mass: 345.43268
• Monoisotopic Mass: 345.19400835
• SMILES: N1(C(=O)C2(C)CCCCC2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)C1(C)CCCCC1
• InChI: InChI=1S/C20H27NO4/c1-20(8-3-2-4-9-20)19(23)21-10-7-15(16(22)12-21)14-5-6-17-18(11-14)25-13-24-17/h5-6,11,15-16,22H,2-4,7-10,12-13H2,1H3/t15-,16+/m0/s1
• InChIKey: NYWQWUSGALKFPW-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.984048
• LogD (pH = 7.4): 2.984053
• Log P: 2.9840531
• Molar Refractivity: 93.7995 cm^3
• Polarizability: 37.11015 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -4.58
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2