N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}propanamide

• ChemBase ID: 354210
• Molecular Formular: C20H32N4O2S2
• Molecular Mass: 424.62368
• Monoisotopic Mass: 424.19666828
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C20H32N4O2S2/c1-3-23-10-4-5-16(23)13-21-18(25)7-6-15-8-11-24(12-9-15)19(26)17-14-28-20(22-17)27-2/h14-16H,3-13H2,1-2H3,(H,21,25)
• InChIKey: YGBPCOLSUVAMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.535432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5212445
• LogD (pH = 7.4): 1.1386806
• Log P: 2.5923798
• Molar Refractivity: 116.2542 cm^3
• Polarizability: 44.79556 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -4.13
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6