(3S,4S)-1-(1-aminocyclopentanecarbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 499885
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(C(=O)C2(N)CCCC2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)C1(N)CCCC1
• InChI: InChI=1S/C21H26N2O2/c22-21(10-3-4-11-21)20(25)23-12-9-18(19(24)14-23)17-8-7-15-5-1-2-6-16(15)13-17/h1-2,5-8,13,18-19,24H,3-4,9-12,14,22H2/t18-,19+/m0/s1
• InChIKey: CTEJYBMDAHJPMF-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1-aminocyclopentanecarbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(1-aminocyclopentanecarbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(1-aminocyclopentyl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4856157
• LogD (pH = 7.4): 0.98502153
• Log P: 2.339499
• Molar Refractivity: 98.5923 cm^3
• Polarizability: 40.015156 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -3.67
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2