(1R,3S)-3-amino-N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide

• ChemBase ID: 834659
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)(N(Cc1ccncc1)CCc1ccc(cc1)OC)[C@H]1C[C@@H](N)CCC1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)[C@@H]1CCC[C@@H](C1)N)Cc1ccncc1
• InChI: InChI=1S/C22H29N3O2/c1-27-21-7-5-17(6-8-21)11-14-25(16-18-9-12-24-13-10-18)22(26)19-3-2-4-20(23)15-19/h5-10,12-13,19-20H,2-4,11,14-16,23H2,1H3/t19-,20+/m1/s1
• InChIKey: FFCVKPQHLYGQJN-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-amino-N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,3S)-3-amino-N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
• Synonyms: (1R*,3S*)-3-amino-N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7348995
• LogD (pH = 7.4): -0.22306083
• Log P: 2.3992295
• Molar Refractivity: 107.075 cm^3
• Polarizability: 41.963955 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -2.32
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 7