3-chloro-N-{[1-(cyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}benzamide

• ChemBase ID: 534365
• Molecular Formular: C19H23ClN2O
• Molecular Mass: 330.85172
• Monoisotopic Mass: 330.14989105
• SMILES: N1(CC=C(CNC(=O)c2cc(Cl)ccc2)CC1)C1C=CCCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)NCC1=CCN(CC1)C1CCCC=C1
• InChI: InChI=1S/C19H23ClN2O/c20-17-6-4-5-16(13-17)19(23)21-14-15-9-11-22(12-10-15)18-7-2-1-3-8-18/h2,4-7,9,13,18H,1,3,8,10-12,14H2,(H,21,23)
• InChIKey: VMYCGFSVCNKJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-{[1-(cyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}benzamide
• IUPAC Traditional name: 3-chloro-N-{[1-(cyclohex-2-en-1-yl)-3,6-dihydro-2H-pyridin-4-yl]methyl}benzamide
• Synonyms: 3-chloro-N-[(1-cyclohex-2-en-1-yl-1,2,3,6-tetrahydropyridin-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.579499
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.456877
• LogD (pH = 7.4): 2.1228418
• Log P: 3.560552
• Molar Refractivity: 97.7028 cm^3
• Polarizability: 36.70818 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.66
• LOG S: -4.74
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4