1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine

• ChemBase ID: 349255
• Molecular Formular: C20H32ClN3
• Molecular Mass: 349.94118
• Monoisotopic Mass: 349.22847572
• SMILES: N1(CC(N(CCCN(C)C)C)CCC1)C/C(=C/c1ccccc1)/Cl
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C/C(=C/c1ccccc1)/Cl)C)C
• InChI: InChI=1S/C20H32ClN3/c1-22(2)12-8-13-23(3)20-11-7-14-24(17-20)16-19(21)15-18-9-5-4-6-10-18/h4-6,9-10,15,20H,7-8,11-14,16-17H2,1-3H3/b19-15-
• InChIKey: GYPJMDVGBNXTFW-CYVLTUHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine
• IUPAC Traditional name: 1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine
• Synonyms: N-{1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-3-piperidinyl}-N,N',N'-trimethyl-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.355607
• LogD (pH = 7.4): 0.29516533
• Log P: 3.3241346
• Molar Refractivity: 107.7503 cm^3
• Polarizability: 41.6523 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.72
• LOG S: -1.27
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 7