1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase ID: 387681
• Molecular Formular: C22H30ClN3O2
• Molecular Mass: 403.9455
• Monoisotopic Mass: 403.2026549
• SMILES: c1(c(c(CN2CC(N(CCc3ncccc3)C)CCC2)ccc1OC)Cl)OC
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCCC(C1)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H30ClN3O2/c1-25(14-11-18-7-4-5-12-24-18)19-8-6-13-26(16-19)15-17-9-10-20(27-2)22(28-3)21(17)23/h4-5,7,9-10,12,19H,6,8,11,13-16H2,1-3H3
• InChIKey: DCKYYRJLLFSXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC Traditional name: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• Synonyms: 1-(2-chloro-3,4-dimethoxybenzyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.19697237
• LogD (pH = 7.4): 1.7267835
• Log P: 3.512839
• Molar Refractivity: 114.1951 cm^3
• Polarizability: 44.768234 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.68
• LOG S: -2.48
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 6