3-(1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide

• ChemBase ID: 836280
• Molecular Formular: C17H29ClN4O2S
• Molecular Mass: 388.95576
• Monoisotopic Mass: 388.16997487
• SMILES: n1c(sc(c1Cl)CN1CCC(CCC(=O)NCCOC)CC1)N(C)C
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C17H29ClN4O2S/c1-21(2)17-20-16(18)14(25-17)12-22-9-6-13(7-10-22)4-5-15(23)19-8-11-24-3/h13H,4-12H2,1-3H3,(H,19,23)
• InChIKey: NEPKBGDDVCCAKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide
• IUPAC Traditional name: 3-(1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide
• Synonyms: 3-(1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-piperidinyl)-N-(2-methoxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.319411
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19697985
• LogD (pH = 7.4): 1.9081506
• Log P: 2.3984292
• Molar Refractivity: 104.6816 cm^3
• Polarizability: 39.722298 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.46
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7