N-methyl-N-(2-phenylethyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-amine

• ChemBase ID: 322114
• Molecular Formular: C23H32N4OS
• Molecular Mass: 412.59138
• Monoisotopic Mass: 412.22968266
• SMILES: c1(C(=O)N2CC(N(CCc3ccccc3)C)CCC2)sc(nc1)CN1CCCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1cnc(s1)CN1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C23H32N4OS/c1-25(15-11-19-8-3-2-4-9-19)20-10-7-14-27(17-20)23(28)21-16-24-22(29-21)18-26-12-5-6-13-26/h2-4,8-9,16,20H,5-7,10-15,17-18H2,1H3
• InChIKey: OJBGQDBVLRNHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(2-phenylethyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-methyl-N-(2-phenylethyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-amine
• Synonyms: N-methyl-N-(2-phenylethyl)-1-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.26113
• LogD (pH = 7.4): 1.3432539
• Log P: 2.9801745
• Molar Refractivity: 119.9309 cm^3
• Polarizability: 46.00681 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.98
• LOG S: -2.7
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 7