3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

• ChemBase ID: 453428
• Molecular Formular: C21H25ClN2O3S
• Molecular Mass: 420.9528
• Monoisotopic Mass: 420.12744135
• SMILES: s1c(ccc1CN1CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1)Cl
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C21H25ClN2O3S/c22-20-5-3-17(28-20)14-24-9-7-15(8-10-24)1-6-21(25)23-16-2-4-18-19(13-16)27-12-11-26-18/h2-5,13,15H,1,6-12,14H2,(H,23,25)
• InChIKey: RNRXHWGEPYYDIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• IUPAC Traditional name: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• Synonyms: 3-{1-[(5-chloro-2-thienyl)methyl]-4-piperidinyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6637186
• LogD (pH = 7.4): 3.4369617
• Log P: 4.25128
• Molar Refractivity: 112.248 cm^3
• Polarizability: 43.400597 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.57
• LOG S: -5.3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6