3-({[1-(carbamoylmethyl)piperidin-4-yl]carbamoyl}amino)-N-ethyl-2-methylbenzamide

• ChemBase ID: 563958
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: C(=O)(Nc1c(c(C(=O)NCC)ccc1)C)NC1CCN(CC(=O)N)CC1
• Canonical SMILES: CCNC(=O)c1cccc(c1C)NC(=O)NC1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C18H27N5O3/c1-3-20-17(25)14-5-4-6-15(12(14)2)22-18(26)21-13-7-9-23(10-8-13)11-16(19)24/h4-6,13H,3,7-11H2,1-2H3,(H2,19,24)(H,20,25)(H2,21,22,26)
• InChIKey: ZKVNMOBFJBELNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(carbamoylmethyl)piperidin-4-yl]carbamoyl}amino)-N-ethyl-2-methylbenzamide
• IUPAC Traditional name: 3-({[1-(carbamoylmethyl)piperidin-4-yl]carbamoyl}amino)-N-ethyl-2-methylbenzamide
• Synonyms: 3-[({[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino}carbonyl)amino]-N-ethyl-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.402944
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.7316409
• LogD (pH = 7.4): -0.39217743
• Log P: -0.25652075
• Molar Refractivity: 101.6172 cm^3
• Polarizability: 37.713966 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.38
• LOG S: -2.16
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 6