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

• ChemBase ID: 614752
• Molecular Formular: C23H43N3O
• Molecular Mass: 377.60702
• Monoisotopic Mass: 377.34061301
• SMILES: C1(=C(CCCC1(C)C)C)CCN1CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)CCC1=C(C)CCCC1(C)C)C
• InChI: InChI=1S/C23H43N3O/c1-19-7-6-13-23(2,3)21(19)12-17-26-15-10-20(11-16-26)8-9-22(27)24-14-18-25(4)5/h20H,6-18H2,1-5H3,(H,24,27)
• InChIKey: BPDOXOLUEWZMIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.268564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1226637
• LogD (pH = 7.4): -0.5882152
• Log P: 3.2375743
• Molar Refractivity: 116.8628 cm^3
• Polarizability: 45.68108 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.86
• LOG S: -3.31
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8