N-[2-(dimethylamino)ethyl]-3-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 724494
• Molecular Formular: C22H39N3O
• Molecular Mass: 361.56456
• Monoisotopic Mass: 361.30931288
• SMILES: N1(CC2=CC[C@@H](C(=C)C)CC2)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C)C
• InChI: InChI=1S/C22H39N3O/c1-18(2)21-8-5-20(6-9-21)17-25-14-11-19(12-15-25)7-10-22(26)23-13-16-24(3)4/h5,19,21H,1,6-17H2,2-4H3,(H,23,26)/t21-/m1/s1
• InChIKey: OVWBBGDYQJTVQY-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-3-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-3-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-[2-(dimethylamino)ethyl]-3-(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.098034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4906561
• LogD (pH = 7.4): -0.47861
• Log P: 2.7894468
• Molar Refractivity: 112.2778 cm^3
• Polarizability: 43.59912 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: 3.93
• LOG S: -3.15
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8