2-chloro-N-ethyl-5-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)amino]benzamide

• ChemBase ID: 454519
• Molecular Formular: C18H27ClN4O3
• Molecular Mass: 382.88498
• Monoisotopic Mass: 382.17716842
• SMILES: c1(C(=O)NCC)c(ccc(NC(=O)NCCN2C(CO)CCCC2)c1)Cl
• Canonical SMILES: CCNC(=O)c1cc(ccc1Cl)NC(=O)NCCN1CCCCC1CO
• InChI: InChI=1S/C18H27ClN4O3/c1-2-20-17(25)15-11-13(6-7-16(15)19)22-18(26)21-8-10-23-9-4-3-5-14(23)12-24/h6-7,11,14,24H,2-5,8-10,12H2,1H3,(H,20,25)(H2,21,22,26)
• InChIKey: WLYXQJPISCEFSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-ethyl-5-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)amino]benzamide
• IUPAC Traditional name: 2-chloro-N-ethyl-5-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)amino]benzamide
• Synonyms: 2-chloro-N-ethyl-5-{[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)carbonyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.974717
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.2625796
• LogD (pH = 7.4): 0.5115541
• Log P: 1.3749315
• Molar Refractivity: 104.1465 cm^3
• Polarizability: 39.10097 Å^3
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 2.27
• LOG S: -3.93
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 7