(1s,4s)-4-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]cyclohexan-1-ol

• ChemBase ID: 568276
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C18H27N3O2/c22-17-4-2-16(3-5-17)18(23)21-11-1-10-20(12-13-21)14-15-6-8-19-9-7-15/h6-9,16-17,22H,1-5,10-14H2/t16-,17+
• InChIKey: RXXAVHSJRDYDLW-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]cyclohexan-1-ol
• IUPAC Traditional name: (1s,4s)-4-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]cyclohexan-1-ol
• Synonyms: cis-4-{[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.15645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4060658
• LogD (pH = 7.4): 0.22030593
• Log P: 0.5577275
• Molar Refractivity: 90.5022 cm^3
• Polarizability: 35.262436 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.35
• LOG S: -1.82
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3