3-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase ID: 692297
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: C(=O)(N1CC(C(=O)N2CCC(CC2)(Cn2cncc2)O)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C18H29N5O3/c1-20(2)17(25)23-8-3-4-15(12-23)16(24)22-9-5-18(26,6-10-22)13-21-11-7-19-14-21/h7,11,14-15,26H,3-6,8-10,12-13H2,1-2H3
• InChIKey: STMOIHBSDBVISX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC Traditional name: 3-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• Synonyms: 3-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-N,N-dimethyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.25161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9812158
• LogD (pH = 7.4): -1.5167241
• Log P: -1.4509468
• Molar Refractivity: 98.1273 cm^3
• Polarizability: 37.458973 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.42
• LOG S: -2.8
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 3