(1r,4r)-4-({5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)cyclohexan-1-ol

• ChemBase ID: 351217
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(C(=O)c2cnc(N[C@@H]3CC[C@H](CC3)O)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C19H29N3O3/c1-25-13-14-3-2-10-22(12-14)19(24)15-4-9-18(20-11-15)21-16-5-7-17(23)8-6-16/h4,9,11,14,16-17,23H,2-3,5-8,10,12-13H2,1H3,(H,20,21)/t14?,16-,17-
• InChIKey: KCZDRQSDFLJNDS-ZCQHSFHSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-({5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)cyclohexan-1-ol
• Synonyms: trans-4-[(5-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-2-pyridinyl)amino]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256571
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.87645847
• LogD (pH = 7.4): 0.9949381
• Log P: 0.99669707
• Molar Refractivity: 99.1586 cm^3
• Polarizability: 37.212982 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.31
• LOG S: -4.49
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4