4-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 370037
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C19H26N4OS/c1-20-19-21-16(13-25-19)18(24)23-11-5-4-6-17(23)15-9-7-14(8-10-15)12-22(2)3/h7-10,13,17H,4-6,11-12H2,1-3H3,(H,20,21)
• InChIKey: USOVACCLTJOCIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-N-methyl-1,3-thiazol-2-amine
• Synonyms: 4-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]-N-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.206804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.108040825
• LogD (pH = 7.4): 1.5222254
• Log P: 3.0489125
• Molar Refractivity: 104.4008 cm^3
• Polarizability: 39.039776 Å^3
• Polar Surface Area: 48.47 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.12
• LOG S: -2.77
• Polar Surface Area: 48.47 Å^2