N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 573131
• Molecular Formular: C22H30N4O2S
• Molecular Mass: 414.5642
• Monoisotopic Mass: 414.20894722
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C22H30N4O2S/c1-28-19-8-4-6-17(12-19)14-26-11-5-7-18(15-26)24-22(27)20-13-23-21(29-20)16-25-9-2-3-10-25/h4,6,8,12-13,18H,2-3,5,7,9-11,14-16H2,1H3,(H,24,27)
• InChIKey: DMQRMGZYUMUACS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-[1-(3-methoxybenzyl)-3-piperidinyl]-2-(1-pyrrolidinylmethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.572076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19920792
• LogD (pH = 7.4): 2.1169126
• Log P: 2.310166
• Molar Refractivity: 116.7424 cm^3
• Polarizability: 44.919903 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.07
• LOG S: -2.9
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6