3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 837792
• Molecular Formular: C19H24ClN3OS
• Molecular Mass: 377.93136
• Monoisotopic Mass: 377.13286108
• SMILES: s1c(ccc1CN1CCC(CCC(=O)NCc2cnccc2)CC1)Cl
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C19H24ClN3OS/c20-18-5-4-17(25-18)14-23-10-7-15(8-11-23)3-6-19(24)22-13-16-2-1-9-21-12-16/h1-2,4-5,9,12,15H,3,6-8,10-11,13-14H2,(H,22,24)
• InChIKey: NATOVJJNYQHPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-{1-[(5-chloro-2-thienyl)methyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.300525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56727904
• LogD (pH = 7.4): 2.4120476
• Log P: 3.2273796
• Molar Refractivity: 102.1879 cm^3
• Polarizability: 40.020794 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -4.12
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7