(1s,4s)-4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}cyclohexan-1-ol

• ChemBase ID: 550936
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)C(CCc2ncccc2)CCCC1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C19H28N2O2/c22-18-11-7-15(8-12-18)19(23)21-14-4-2-6-17(21)10-9-16-5-1-3-13-20-16/h1,3,5,13,15,17-18,22H,2,4,6-12,14H2/t15-,17?,18+
• InChIKey: XDHZVAVVJNSOES-AMDKFJSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}cyclohexan-1-ol
• IUPAC Traditional name: (1s,4s)-4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}cyclohexan-1-ol
• Synonyms: cis-4-{[2-(2-pyridin-2-ylethyl)piperidin-1-yl]carbonyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.15645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1205738
• LogD (pH = 7.4): 2.1672952
• Log P: 2.1679273
• Molar Refractivity: 90.3311 cm^3
• Polarizability: 35.579212 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -2.0
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4