1-[(2-chlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine

• ChemBase ID: 323019
• Molecular Formular: C18H30ClN3
• Molecular Mass: 323.9039
• Monoisotopic Mass: 323.21282566
• SMILES: N1(Cc2c(Cl)cccc2)CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)Cc1ccccc1Cl)C)C
• InChI: InChI=1S/C18H30ClN3/c1-20(2)11-7-12-21(3)17-9-6-13-22(15-17)14-16-8-4-5-10-18(16)19/h4-5,8,10,17H,6-7,9,11-15H2,1-3H3
• InChIKey: BXYLGBCKDSZXHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine
• Synonyms: N-[1-(2-chlorobenzyl)-3-piperidinyl]-N,N',N'-trimethyl-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.9719808
• LogD (pH = 7.4): -0.25531536
• Log P: 3.0815005
• Molar Refractivity: 97.5203 cm^3
• Polarizability: 38.16051 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.38
• LOG S: -0.57
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 6