N-(3-chloro-4-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 553466
• Molecular Formular: C21H26ClN3O2
• Molecular Mass: 387.90304
• Monoisotopic Mass: 387.17135477
• SMILES: N1(Cc2cnccc2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C21H26ClN3O2/c1-27-20-8-7-18(12-19(20)22)24-21(26)9-6-16-5-3-11-25(14-16)15-17-4-2-10-23-13-17/h2,4,7-8,10,12-13,16H,3,5-6,9,11,14-15H2,1H3,(H,24,26)
• InChIKey: YGUGVDPYXMLFQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-[1-(3-pyridinylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4262705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48477125
• LogD (pH = 7.4): 2.2359989
• Log P: 3.36188
• Molar Refractivity: 109.4701 cm^3
• Polarizability: 41.991943 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -4.13
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6