N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}propanamide

• ChemBase ID: 525569
• Molecular Formular: C23H29N3O4S
• Molecular Mass: 443.55906
• Monoisotopic Mass: 443.18787742
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C23H29N3O4S/c1-15(2)22-25-18(14-31-22)23(28)26-9-7-16(8-10-26)3-6-21(27)24-17-4-5-19-20(13-17)30-12-11-29-19/h4-5,13-16H,3,6-12H2,1-2H3,(H,24,27)
• InChIKey: RTVCUAQVDIBULT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(2-isopropyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302238
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3361816
• LogD (pH = 7.4): 3.3361833
• Log P: 3.3361833
• Molar Refractivity: 120.201 cm^3
• Polarizability: 45.547676 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.96
• LOG S: -6.23
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5