5-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase ID: 597735
• Molecular Formular: C18H22ClN3OS
• Molecular Mass: 363.90478
• Monoisotopic Mass: 363.11721102
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1)N(C)C
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C18H22ClN3OS/c1-21(2)18-20-10-16(24-18)12-22-8-4-6-14(11-22)17(23)13-5-3-7-15(19)9-13/h3,5,7,9-10,14H,4,6,8,11-12H2,1-2H3
• InChIKey: AZPSPQXSJVSHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• Synonyms: (3-chlorophenyl)(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.344233
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0238407
• LogD (pH = 7.4): 3.6890242
• Log P: 4.0854707
• Molar Refractivity: 100.3449 cm^3
• Polarizability: 38.128155 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.02
• LOG S: -3.8
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4