N-(pyridin-3-ylmethyl)-3-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl}propanamide

• ChemBase ID: 842273
• Molecular Formular: C25H39N3O
• Molecular Mass: 397.59666
• Monoisotopic Mass: 397.30931288
• SMILES: C1(=C(CCCC1(C)C)C)CCN1CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C25H39N3O/c1-20-6-4-13-25(2,3)23(20)12-17-28-15-10-21(11-16-28)8-9-24(29)27-19-22-7-5-14-26-18-22/h5,7,14,18,21H,4,6,8-13,15-17,19H2,1-3H3,(H,27,29)
• InChIKey: NUAWPIGFRFZYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-3-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-3-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-pyridinylmethyl)-3-{1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592281
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18110232
• LogD (pH = 7.4): 1.0385826
• Log P: 3.7257307
• Molar Refractivity: 121.2994 cm^3
• Polarizability: 47.32067 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.91
• LOG S: -4.9
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8