4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[1-(1,3-thiazol-2-yl)ethyl]butanamide

• ChemBase ID: 677875
• Molecular Formular: C17H27N7OS
• Molecular Mass: 377.50758
• Monoisotopic Mass: 377.19977952
• SMILES: c1(n(nnn1)CCCC(=O)NC(c1nccs1)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NC(c1nccs1)C
• InChI: InChI=1S/C17H27N7OS/c1-13-5-9-23(10-6-13)12-15-20-21-22-24(15)8-3-4-16(25)19-14(2)17-18-7-11-26-17/h7,11,13-14H,3-6,8-10,12H2,1-2H3,(H,19,25)
• InChIKey: SUXDHNOBIBWNKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[1-(1,3-thiazol-2-yl)ethyl]butanamide
• IUPAC Traditional name: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[1-(1,3-thiazol-2-yl)ethyl]butanamide
• Synonyms: 4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[1-(1,3-thiazol-2-yl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.660601
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.48582166
• LogD (pH = 7.4): 0.8252108
• Log P: 0.95024747
• Molar Refractivity: 113.9947 cm^3
• Polarizability: 38.759438 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.03
• LOG S: -2.79
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 8